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PUBCHEM-ZINC03676885

 MMsINC code: MMs03039029
Type: Neutral
Formula: C10H13NO3
SMILES:   O(C)c1cc(cc(c1)C)C(N)C(O)=O
InChI:   InChI=1/C10H13NO3/c1-6-3-7(9(11)10(12)13)5-8(4-6)14-2/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.56994  SlogP: 1.18352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125303  Sterimol/B1: 2.23547  Sterimol/B2: 3.2456  Sterimol/B3: 3.9528
  Sterimol/B4: 7.17404  Sterimol/L: 10.484 
 
 Surface and Volume Properties
  Accessible surface: 403.734  Positive charged surface: 272.766  Negative charged surface: 130.968  Volume: 188.125
  Hydrophobic surface: 253.201  Hydrophilic surface: 150.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03039030
PUBCHEM-ZINC03676885