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CHEMDIV-ZINC00214489

 MMsINC code: MMs00841403
Type: Ionized
Formula: C12H14NO3-
SMILES:   O=C(NCc1ccc(cc1)C)CCC(=O)[O-]
InChI:   InChI=1/C12H15NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.02506  SlogP: 0.40772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719012  Sterimol/B1: 3.27337  Sterimol/B2: 3.63021  Sterimol/B3: 3.66559
  Sterimol/B4: 4.6447  Sterimol/L: 16.2535 
 
 Surface and Volume Properties
  Accessible surface: 467.822  Positive charged surface: 274.584  Negative charged surface: 193.238  Volume: 216.625
  Hydrophobic surface: 317.273  Hydrophilic surface: 150.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00841402
CHEMDIV-ZINC00214489