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MAYBRIDGE-ZINC00169159

 MMsINC code: MMs02145645
Type: Neutral
Formula: C9H13NO2
SMILES:   O(C)c1c(C)c(ncc1C)CO
InChI:   InChI=1/C9H13NO2/c1-6-4-10-8(5-11)7(2)9(6)12-3/h4,11H,5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.422  SlogP: 1.46574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776576  Sterimol/B1: 2.53744  Sterimol/B2: 2.96197  Sterimol/B3: 3.21638
  Sterimol/B4: 5.6084  Sterimol/L: 10.565 
 
 Surface and Volume Properties
  Accessible surface: 366.378  Positive charged surface: 280.833  Negative charged surface: 85.545  Volume: 173.125
  Hydrophobic surface: 284.886  Hydrophilic surface: 81.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.