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IBS-ZINC03099910

 MMsINC code: MMs01870481
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1CC(NCC1C)C
InChI:   InChI=1/C7H13NO/c1-5-4-8-6(2)3-7(5)9/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=5.63278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.13049  SlogP: 0.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134929  Sterimol/B1: 2.88006  Sterimol/B2: 3.0675  Sterimol/B3: 3.40839
  Sterimol/B4: 4.15972  Sterimol/L: 9.81219 
 
 Surface and Volume Properties
  Accessible surface: 312.023  Positive charged surface: 230.208  Negative charged surface: 81.8149  Volume: 137.875
  Hydrophobic surface: 215.095  Hydrophilic surface: 96.928
 
 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


MMs01870482
IBS-ZINC03099910