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APOLLO-ZINC03851718

 MMsINC code: MMs00056135
Type: Neutral
Formula: C6H13NO
SMILES:   OC1CCCCC1N
InChI:   InChI=1/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=16.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.03528  SlogP: 0.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296374  Sterimol/B1: 2.31603  Sterimol/B2: 3.07541  Sterimol/B3: 3.15014
  Sterimol/B4: 4.99169  Sterimol/L: 8.79574 
 
 Surface and Volume Properties
  Accessible surface: 292.994  Positive charged surface: 238.733  Negative charged surface: 54.2602  Volume: 124.75
  Hydrophobic surface: 196.475  Hydrophilic surface: 96.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00056136
APOLLO-ZINC03851718