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PUBCHEM-ZINC00135941

 MMsINC code: MMs02634987
Type: Ionized
Formula: C18H20NO5-
SMILES:   O(C(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(=O)[O-])C(C)C
InChI:   InChI=1/C18H21NO5/c1-11(2)24-18(23)15-6-4-3-5-14(15)16(20)19-13-9-7-12(8-10-13)17(21)22/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,19,20)(H,21,22)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.36 g/mol  logS: -2.81087  SlogP: 1.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15995  Sterimol/B1: 2.54263  Sterimol/B2: 2.55618  Sterimol/B3: 5.10247
  Sterimol/B4: 9.56371  Sterimol/L: 13.8196 
 
 Surface and Volume Properties
  Accessible surface: 571.953  Positive charged surface: 338.445  Negative charged surface: 233.508  Volume: 314.125
  Hydrophobic surface: 379.177  Hydrophilic surface: 192.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02634986
PUBCHEM-ZINC00135941