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PUBCHEM-ZINC00135943

 MMsINC code: MMs02634989
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)=30.8666 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: 0.0714251  Sterimol/B1: 2.26286  Sterimol/B2: 2.44976  Sterimol/B3: 4.52904
  Sterimol/B4: 9.28554  Sterimol/L: 16.7762 
 
 Surface and Volume Properties
  Accessible surface: 600.175  Positive charged surface: 346.958  Negative charged surface: 253.217  Volume: 317
  Hydrophobic surface: 392.81  Hydrophilic surface: 207.365
 
 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:


MMs02634988
PUBCHEM-ZINC00135943