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ENAMINE-ZINC03190777

 MMsINC code: MMs01301068
Type: Neutral
Formula: C30H35N2O2PS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NP(OC2CC(CCC2C(C)C)C)(=O)c2ccccc2)cc1)C
InChI:   InChI=1/C30H35N2O2PS/c1-20(2)26-16-10-21(3)18-28(26)34-35(33,25-8-6-5-7-9-25)32-24-14-12-23(13-15-24)30-31-27-17-11-22(4)19-29(27)36-30/h5-9,11-15,17,19-21,26,28H,10,16,18H2,1-4H3,(H,32,33)/t21-,26-,28+,35-/m0/s1

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Potential Energy
Epot(MMFF94)=117.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.662 g/mol  logS: -9.76509  SlogP: 7.60942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141179  Sterimol/B1: 3.38445  Sterimol/B2: 3.54562  Sterimol/B3: 7.07189
  Sterimol/B4: 8.50588  Sterimol/L: 20.1151 
 
 Surface and Volume Properties
  Accessible surface: 809.513  Positive charged surface: 485.68  Negative charged surface: 323.833  Volume: 507.125
  Hydrophobic surface: 700.265  Hydrophilic surface: 109.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.