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PUBCHEM-ZINC03869291

 MMsINC code: MMs03078414
Type: Ionized
Formula: C9H10NO2-
SMILES:   O=C([O-])CCCc1cccnc1
InChI:   InChI=1/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.184 g/mol  logS: -0.50175  SlogP: 0.15417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878509  Sterimol/B1: 2.44241  Sterimol/B2: 3.18019  Sterimol/B3: 3.65068
  Sterimol/B4: 4.91015  Sterimol/L: 13.0282 
 
 Surface and Volume Properties
  Accessible surface: 367.528  Positive charged surface: 231.122  Negative charged surface: 136.406  Volume: 161.5
  Hydrophobic surface: 252.414  Hydrophilic surface: 115.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03078413
PUBCHEM-ZINC03869291