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ASINEX-ZINC04557745

 MMsINC code: MMs00352006
Type: Neutral
Formula: C10H17NO
SMILES:   O=C1CC(NC2C1CCCC2)C
InChI:   InChI=1/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-9,11H,2-6H2,1H3/t7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.45527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.07265  SlogP: 1.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106159  Sterimol/B1: 2.86637  Sterimol/B2: 2.97192  Sterimol/B3: 3.29523
  Sterimol/B4: 5.27957  Sterimol/L: 11.2023 
 
 Surface and Volume Properties
  Accessible surface: 367.249  Positive charged surface: 279.143  Negative charged surface: 88.1066  Volume: 179.125
  Hydrophobic surface: 292.647  Hydrophilic surface: 74.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00352007
ASINEX-ZINC04557745