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NCID-ZINC01562152

 MMsINC code: MMs02224175
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(CO)C1NCCCC1
InChI:   InChI=1/C7H15NO2/c9-5-7(10)6-3-1-2-4-8-6/h6-10H,1-5H2/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.29345  SlogP: -0.5183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118652  Sterimol/B1: 2.57494  Sterimol/B2: 2.81737  Sterimol/B3: 3.16947
  Sterimol/B4: 4.88629  Sterimol/L: 10.8938 
 
 Surface and Volume Properties
  Accessible surface: 336.438  Positive charged surface: 271.174  Negative charged surface: 65.2638  Volume: 151.875
  Hydrophobic surface: 227.634  Hydrophilic surface: 108.804
 
 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


MMs02224176
NCID-ZINC01562152