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NCID-ZINC01584440

 MMsINC code: MMs02241101
Type: Neutral
Formula: C7H11NO
SMILES:   O=C1C2NC(CC1)CC2
InChI:   InChI=1/C7H11NO/c9-7-4-2-5-1-3-6(7)8-5/h5-6,8H,1-4H2/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=27.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.47374  SlogP: 0.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.566959  Sterimol/B1: 2.47693  Sterimol/B2: 2.73519  Sterimol/B3: 4.04368
  Sterimol/B4: 5.46163  Sterimol/L: 7.94275 
 
 Surface and Volume Properties
  Accessible surface: 288.828  Positive charged surface: 203.419  Negative charged surface: 85.4087  Volume: 127.5
  Hydrophobic surface: 214.085  Hydrophilic surface: 74.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02241102
NCID-ZINC01584440