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NCID-ZINC01605230

 MMsINC code: MMs02257493
Type: Neutral
Formula: C7H13NO2
SMILES:   O(C(=O)C1CCCNC1)C
InChI:   InChI=1/C7H13NO2/c1-10-7(9)6-3-2-4-8-5-6/h6,8H,2-5H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=7.30489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.07451  SlogP: 0.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984184  Sterimol/B1: 2.95838  Sterimol/B2: 2.99368  Sterimol/B3: 3.43649
  Sterimol/B4: 3.72855  Sterimol/L: 11.1737 
 
 Surface and Volume Properties
  Accessible surface: 337.826  Positive charged surface: 287.14  Negative charged surface: 50.6858  Volume: 146.875
  Hydrophobic surface: 274.629  Hydrophilic surface: 63.197
 
 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


MMs02257494
NCID-ZINC01605230