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IBS-ZINC00168019

 MMsINC code: MMs01731041
Type: Neutral
Formula: C16H26NO2P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(N)c1ccccc1
InChI:   InChI=1/C16H26NO2P/c1-12(2)15-10-9-13(3)11-16(15)19-20(17,18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H2,17,18)/t13-,15-,16+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.363 g/mol  logS: -4.48517  SlogP: 2.8709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155576  Sterimol/B1: 2.25919  Sterimol/B2: 3.11174  Sterimol/B3: 4.58704
  Sterimol/B4: 7.62691  Sterimol/L: 13.2351 
 
 Surface and Volume Properties
  Accessible surface: 501.684  Positive charged surface: 322.541  Negative charged surface: 179.143  Volume: 298.625
  Hydrophobic surface: 372.436  Hydrophilic surface: 129.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.