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KEYORGANICS-ZINC04014519

 MMsINC code: MMs02116205
Type: Neutral
Formula: C9H9NO3
SMILES:   OC(=O)c1[nH]cc(c1)C(=O)C1CC1
InChI:   InChI=1/C9H9NO3/c11-8(5-1-2-5)6-3-7(9(12)13)10-4-6/h3-5,10H,1-2H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -0.56419  SlogP: 1.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367218  Sterimol/B1: 2.64412  Sterimol/B2: 2.73948  Sterimol/B3: 2.85023
  Sterimol/B4: 4.45905  Sterimol/L: 12.7113 
 
 Surface and Volume Properties
  Accessible surface: 375.513  Positive charged surface: 203.579  Negative charged surface: 171.934  Volume: 167
  Hydrophobic surface: 144.942  Hydrophilic surface: 230.571
 
 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


MMs02116206
KEYORGANICS-ZINC04014519