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PUBCHEM-ZINC02754038

 MMsINC code: MMs02917242
Type: Ionized
Formula: C17H20NO3-
SMILES:   O=C(NCCCc1ccccc1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C17H21NO3/c19-16(14-10-4-5-11-15(14)17(20)21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,14-15H,6,9-12H2,(H,18,19)(H,20,21)/p-1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -1.982  SlogP: 1.06767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709786  Sterimol/B1: 3.22  Sterimol/B2: 3.58727  Sterimol/B3: 4.52037
  Sterimol/B4: 5.80207  Sterimol/L: 16.5652 
 
 Surface and Volume Properties
  Accessible surface: 549.932  Positive charged surface: 336.696  Negative charged surface: 213.237  Volume: 286.375
  Hydrophobic surface: 423.479  Hydrophilic surface: 126.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02917241
PUBCHEM-ZINC02754038