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PUBCHEM-ZINC05139191

 MMsINC code: MMs03211179
Type: Neutral
Formula: C10H13NO3
SMILES:   O(CCC)c1ccc(cc1N)C(O)=O
InChI:   InChI=1/C10H13NO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5,11H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.65452  SlogP: 1.7558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171786  Sterimol/B1: 2.37625  Sterimol/B2: 2.37898  Sterimol/B3: 2.96732
  Sterimol/B4: 5.59914  Sterimol/L: 13.908 
 
 Surface and Volume Properties
  Accessible surface: 415.501  Positive charged surface: 283.961  Negative charged surface: 131.54  Volume: 190
  Hydrophobic surface: 238.306  Hydrophilic surface: 177.195
 
 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


MMs03211180
PUBCHEM-ZINC05139191