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PUBCHEM-ZINC00346143

 MMsINC code: MMs02660339
Type: Neutral
Formula: C9H11NO3
SMILES:   O(CC)c1cc(N)c(cc1)C(O)=O
InChI:   InChI=1/C9H11NO3/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5H,2,10H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -1.45275  SlogP: 1.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148872  Sterimol/B1: 2.38138  Sterimol/B2: 2.38925  Sterimol/B3: 3.96989
  Sterimol/B4: 4.14618  Sterimol/L: 12.6152 
 
 Surface and Volume Properties
  Accessible surface: 383.443  Positive charged surface: 257.62  Negative charged surface: 125.823  Volume: 172.375
  Hydrophobic surface: 214.676  Hydrophilic surface: 168.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02660340
PUBCHEM-ZINC00346143