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PUBCHEM-ZINC06095287

 MMsINC code: MMs03541351
Type: Ionized
Formula: C9H10NO3-
SMILES:   O(N)c1ccccc1CCC(=O)[O-]
InChI:   InChI=1/C9H11NO3/c10-13-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6,10H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.183 g/mol  logS: -1.69442  SlogP: -0.37843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103681  Sterimol/B1: 2.50394  Sterimol/B2: 2.81335  Sterimol/B3: 3.16328
  Sterimol/B4: 6.94467  Sterimol/L: 11.5415 
 
 Surface and Volume Properties
  Accessible surface: 381.368  Positive charged surface: 219.976  Negative charged surface: 161.392  Volume: 169.75
  Hydrophobic surface: 214.172  Hydrophilic surface: 167.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03541350
PUBCHEM-ZINC06095287