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PUBCHEM-ZINC06185614

 MMsINC code: MMs03586624
Type: Neutral
Formula: C8H15NO2
SMILES:   OC1C2N(CC1O)CCCC2
InChI:   InChI=1/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/t6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: 0.01366  SlogP: -0.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177044  Sterimol/B1: 3.0017  Sterimol/B2: 3.13302  Sterimol/B3: 3.18127
  Sterimol/B4: 4.68369  Sterimol/L: 9.63485 
 
 Surface and Volume Properties
  Accessible surface: 341.015  Positive charged surface: 292.809  Negative charged surface: 48.2057  Volume: 161.25
  Hydrophobic surface: 254.021  Hydrophilic surface: 86.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03586625
PUBCHEM-ZINC06185614