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PUBCHEM-ZINC04202811

 MMsINC code: MMs03099074
Type: Neutral
Formula: C10H11NO3
SMILES:   OC1(CCCc2ncccc12)C(O)=O
InChI:   InChI=1/C10H11NO3/c12-9(13)10(14)5-1-4-8-7(10)3-2-6-11-8/h2-3,6,14H,1,4-5H2,(H,12,13)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -0.63393  SlogP: 1.00157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180161  Sterimol/B1: 3.35475  Sterimol/B2: 3.46506  Sterimol/B3: 4.64636
  Sterimol/B4: 5.20543  Sterimol/L: 9.7028 
 
 Surface and Volume Properties
  Accessible surface: 363.042  Positive charged surface: 245.881  Negative charged surface: 117.16  Volume: 175.625
  Hydrophobic surface: 240.727  Hydrophilic surface: 122.315
 
 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


MMs03099075
PUBCHEM-ZINC04202811