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IBS-ZINC04812436

 MMsINC code: MMs01896021
Type: Neutral
Formula: C20H34NO2P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(NC(C)(C)C)c1ccccc1
InChI:   InChI=1/C20H34NO2P/c1-15(2)18-13-12-16(3)14-19(18)23-24(22,21-20(4,5)6)17-10-8-7-9-11-17/h7-11,15-16,18-19H,12-14H2,1-6H3,(H,21,22)/t16-,18-,19+,24-/m0/s1

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Potential Energy
Epot(MMFF94)=66.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.471 g/mol  logS: -5.07817  SlogP: 4.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246124  Sterimol/B1: 3.98221  Sterimol/B2: 4.22266  Sterimol/B3: 6.23731
  Sterimol/B4: 7.32121  Sterimol/L: 13.1583 
 
 Surface and Volume Properties
  Accessible surface: 584.274  Positive charged surface: 392.475  Negative charged surface: 191.799  Volume: 369.25
  Hydrophobic surface: 471.111  Hydrophilic surface: 113.163
 
 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.