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ASINEX-ZINC00128696

 MMsINC code: MMs00079800
Type: Neutral
Formula: C9H17NO
SMILES:   OC1C2C(NCC1)CCCC2
InChI:   InChI=1/C9H17NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-11H,1-6H2/t7-,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.85125  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308956  Sterimol/B1: 2.8207  Sterimol/B2: 2.90276  Sterimol/B3: 3.70276
  Sterimol/B4: 4.73982  Sterimol/L: 9.60451 
 
 Surface and Volume Properties
  Accessible surface: 337.363  Positive charged surface: 279.24  Negative charged surface: 58.1229  Volume: 165.25
  Hydrophobic surface: 280.691  Hydrophilic surface: 56.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00079801
ASINEX-ZINC00128696