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ASINEX-ZINC02751700

 MMsINC code: MMs00277515
Type: Neutral
Formula: C9H15NO
SMILES:   O=C1C2C(NCC1)CCCC2
InChI:   InChI=1/C9H15NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-8,10H,1-6H2/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=13.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.225 g/mol  logS: -0.74544  SlogP: 1.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27847  Sterimol/B1: 2.57664  Sterimol/B2: 2.96152  Sterimol/B3: 3.71704
  Sterimol/B4: 4.7711  Sterimol/L: 9.66702 
 
 Surface and Volume Properties
  Accessible surface: 329.932  Positive charged surface: 249.728  Negative charged surface: 80.2045  Volume: 160.125
  Hydrophobic surface: 277.101  Hydrophilic surface: 52.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00277516
ASINEX-ZINC02751700