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NIH-ZINC06576903

 MMsINC code: MMs02541135
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)=47.8609 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: 0.225807  Sterimol/B1: 2.23587  Sterimol/B2: 3.88135  Sterimol/B3: 4.94024
  Sterimol/B4: 8.30234  Sterimol/L: 13.6298 
 
 Surface and Volume Properties
  Accessible surface: 532.103  Positive charged surface: 345.324  Negative charged surface: 186.779  Volume: 298.75
  Hydrophobic surface: 389.153  Hydrophilic surface: 142.95
 
 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.