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ACROSORGANICS-ZINC04284430

 MMsINC code: MMs00018093
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NCC)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)/t10-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=40.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -4.00572  SlogP: 2.8309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197057  Sterimol/B1: 3.056  Sterimol/B2: 3.06927  Sterimol/B3: 3.56016
  Sterimol/B4: 7.30972  Sterimol/L: 12.1658 
 
 Surface and Volume Properties
  Accessible surface: 452.739  Positive charged surface: 345.303  Negative charged surface: 107.436  Volume: 238.25
  Hydrophobic surface: 351.026  Hydrophilic surface: 101.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.