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PUBCHEM-ZINC06016314

 MMsINC code: MMs03492241
Type: Neutral
Formula: C19H23NO4
SMILES:   OC=1CC(C=C(NC(C(O)=O)C)C=1C(=O)CCC)c1ccccc1
InChI:   InChI=1/C19H23NO4/c1-3-7-16(21)18-15(20-12(2)19(23)24)10-14(11-17(18)22)13-8-5-4-6-9-13/h4-6,8-10,12,14,20,22H,3,7,11H2,1-2H3,(H,23,24)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.23178  SlogP: 3.3018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.335041  Sterimol/B1: 2.18159  Sterimol/B2: 3.37241  Sterimol/B3: 5.56986
  Sterimol/B4: 9.89964  Sterimol/L: 12.4489 
 
 Surface and Volume Properties
  Accessible surface: 570.862  Positive charged surface: 353.559  Negative charged surface: 217.304  Volume: 321.75
  Hydrophobic surface: 376.279  Hydrophilic surface: 194.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03492244
PUBCHEM-ZINC06016314


MMs03492242
PUBCHEM-ZINC06016314


MMs03492243
PUBCHEM-ZINC06016314