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NCID-ZINC01562539

 MMsINC code: MMs02224468
Type: Neutral
Formula: C7H15NO2
SMILES:   OC1CC(CC(O)C1N)C
InChI:   InChI=1/C7H15NO2/c1-4-2-5(9)7(8)6(10)3-4/h4-7,9-10H,2-3,8H2,1H3/t4-,5-,6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.14619  SlogP: -0.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364833  Sterimol/B1: 3.07056  Sterimol/B2: 3.66294  Sterimol/B3: 3.77934
  Sterimol/B4: 4.36722  Sterimol/L: 8.86145 
 
 Surface and Volume Properties
  Accessible surface: 326.792  Positive charged surface: 261.8  Negative charged surface: 64.9922  Volume: 148.625
  Hydrophobic surface: 170.655  Hydrophilic surface: 156.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02224469
NCID-ZINC01562539