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NCID-ZINC05372665

 MMsINC code: MMs02456502
Type: Neutral
Formula: C7H15NO2
SMILES:   OC1CC(CC(O)C1N)C
InChI:   InChI=1/C7H15NO2/c1-4-2-5(9)7(8)6(10)3-4/h4-7,9-10H,2-3,8H2,1H3/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=36.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.14619  SlogP: -0.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376645  Sterimol/B1: 3.14557  Sterimol/B2: 3.36576  Sterimol/B3: 3.40737
  Sterimol/B4: 4.67632  Sterimol/L: 8.83763 
 
 Surface and Volume Properties
  Accessible surface: 322.594  Positive charged surface: 250.014  Negative charged surface: 72.5802  Volume: 148.125
  Hydrophobic surface: 170.871  Hydrophilic surface: 151.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02456503
NCID-ZINC05372665