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NCID-ZINC04777687

 MMsINC code: MMs02404903
Type: Neutral
Formula: C6H13NO2
SMILES:   OC1CC(N)CCC1O
InChI:   InChI=1/C6H13NO2/c7-4-1-2-5(8)6(9)3-4/h4-6,8-9H,1-3,7H2/t4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=19.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.36903  SlogP: -0.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275361  Sterimol/B1: 2.90407  Sterimol/B2: 3.13743  Sterimol/B3: 3.21658
  Sterimol/B4: 4.88942  Sterimol/L: 8.99027 
 
 Surface and Volume Properties
  Accessible surface: 307.031  Positive charged surface: 241.987  Negative charged surface: 65.0436  Volume: 132.125
  Hydrophobic surface: 159.802  Hydrophilic surface: 147.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02404904
NCID-ZINC04777687