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ACDBLOCKS-ZINC02510913

 MMsINC code: MMs00000523
Type: Neutral
Formula: C10H15NO3
SMILES:   o1nc(CC)c(CCC(O)=O)c1CC
InChI:   InChI=1/C10H15NO3/c1-3-8-7(5-6-10(12)13)9(4-2)14-11-8/h3-6H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=15.1877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.97434  SlogP: 1.81651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146771  Sterimol/B1: 2.5628  Sterimol/B2: 3.57435  Sterimol/B3: 4.37752
  Sterimol/B4: 6.01336  Sterimol/L: 11.3023 
 
 Surface and Volume Properties
  Accessible surface: 411.921  Positive charged surface: 261.289  Negative charged surface: 150.632  Volume: 196.125
  Hydrophobic surface: 241.185  Hydrophilic surface: 170.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00000524
ACDBLOCKS-ZINC02510913