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PUBCHEM-ZINC05591463

 MMsINC code: MMs03316015
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCC(C)C)C(CCC)C
InChI:   InChI=1/C10H21NO/c1-5-6-9(4)10(12)11-7-8(2)3/h8-9H,5-7H2,1-4H3,(H,11,12)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.46167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.9352  SlogP: 2.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709692  Sterimol/B1: 2.83126  Sterimol/B2: 3.12313  Sterimol/B3: 3.80461
  Sterimol/B4: 4.09692  Sterimol/L: 14.6064 
 
 Surface and Volume Properties
  Accessible surface: 430.73  Positive charged surface: 315.191  Negative charged surface: 115.539  Volume: 201
  Hydrophobic surface: 312.438  Hydrophilic surface: 118.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.