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PUBCHEM-ZINC03646535

 MMsINC code: MMs03033026
Type: Ionized
Formula: C9H14NO3-
SMILES:   O=C1NCC(CC)C(C1)CC(=O)[O-]
InChI:   InChI=1/C9H15NO3/c1-2-6-5-10-8(11)3-7(6)4-9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -0.92717  SlogP: -0.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2311  Sterimol/B1: 3.32538  Sterimol/B2: 3.44587  Sterimol/B3: 3.64316
  Sterimol/B4: 5.0903  Sterimol/L: 10.3583 
 
 Surface and Volume Properties
  Accessible surface: 372.392  Positive charged surface: 232.766  Negative charged surface: 139.626  Volume: 178.375
  Hydrophobic surface: 187.483  Hydrophilic surface: 184.909
 
 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:


MMs03033025
PUBCHEM-ZINC03646535