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PUBCHEM-ZINC05305401

 MMsINC code: MMs03235768
Type: Neutral
Formula: C14H23NO
SMILES:   O=C(\C=C\C=1C(CCCC=1C)(C)C)CCN
InChI:   InChI=1/C14H23NO/c1-11-5-4-9-14(2,3)13(11)7-6-12(16)8-10-15/h6-7H,4-5,8-10,15H2,1-3H3/b7-6+

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Potential Energy
Epot(MMFF94)=48.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.44726  SlogP: 2.9871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.096865  Sterimol/B1: 2.423  Sterimol/B2: 2.83919  Sterimol/B3: 4.25769
  Sterimol/B4: 6.71309  Sterimol/L: 14.4873 
 
 Surface and Volume Properties
  Accessible surface: 473.226  Positive charged surface: 352.303  Negative charged surface: 120.922  Volume: 248.5
  Hydrophobic surface: 341.107  Hydrophilic surface: 132.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03235769
PUBCHEM-ZINC05305401