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NANOSIN-ZINC04644730

 MMsINC code: MMs02208519
Type: Neutral
Formula: C9H17NO3
SMILES:   O1C(CNC12CCCC2)(CO)CO
InChI:   InChI=1/C9H17NO3/c11-6-8(7-12)5-10-9(13-8)3-1-2-4-9/h10-12H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.25576  SlogP: -0.4001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296851  Sterimol/B1: 2.52682  Sterimol/B2: 3.3116  Sterimol/B3: 4.09506
  Sterimol/B4: 4.82211  Sterimol/L: 10.1531 
 
 Surface and Volume Properties
  Accessible surface: 381.192  Positive charged surface: 316.823  Negative charged surface: 64.3695  Volume: 182.75
  Hydrophobic surface: 266.845  Hydrophilic surface: 114.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.