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ASINEX-ZINC04992642

 MMsINC code: MMs00424763
Type: Neutral
Formula: C8H17NO
SMILES:   O1CCCC1CNCCC
InChI:   InChI=1/C8H17NO/c1-2-5-9-7-8-4-3-6-10-8/h8-9H,2-7H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.58148  SlogP: 1.165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606475  Sterimol/B1: 2.56027  Sterimol/B2: 3.18951  Sterimol/B3: 3.26141
  Sterimol/B4: 3.34439  Sterimol/L: 13.1242 
 
 Surface and Volume Properties
  Accessible surface: 380.925  Positive charged surface: 318.045  Negative charged surface: 62.8795  Volume: 165.875
  Hydrophobic surface: 328.006  Hydrophilic surface: 52.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00424764
ASINEX-ZINC04992642