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PUBCHEM-ZINC06095287

 MMsINC code: MMs03541350
Type: Neutral
Formula: C9H11NO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -1.43397  SlogP: 0.95627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109168  Sterimol/B1: 2.42818  Sterimol/B2: 2.77078  Sterimol/B3: 3.02551
  Sterimol/B4: 6.80865  Sterimol/L: 12.1429 
 
 Surface and Volume Properties
  Accessible surface: 379.111  Positive charged surface: 238.675  Negative charged surface: 140.436  Volume: 171.5
  Hydrophobic surface: 215.962  Hydrophilic surface: 163.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03541351
PUBCHEM-ZINC06095287