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NCID-ZINC01588036

 MMsINC code: MMs02243682
Type: Neutral
Formula: C27H33O3PS
SMILES:   S=P(Oc1c(cc(cc1C)C)C)(Oc1c(cc(cc1C)C)C)Oc1c(cc(cc1C)C)C
InChI:   InChI=1/C27H33O3PS/c1-16-10-19(4)25(20(5)11-16)28-31(32,29-26-21(6)12-17(2)13-22(26)7)30-27-23(8)14-18(3)15-24(27)9/h10-15H,1-9H3

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Potential Energy
Epot(MMFF94)=164.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.598 g/mol  logS: -8.61004  SlogP: 8.22368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266847  Sterimol/B1: 2.49322  Sterimol/B2: 2.5475  Sterimol/B3: 5.87899
  Sterimol/B4: 12.5579  Sterimol/L: 14.6377 
 
 Surface and Volume Properties
  Accessible surface: 694.012  Positive charged surface: 447.308  Negative charged surface: 246.705  Volume: 466.625
  Hydrophobic surface: 681.108  Hydrophilic surface: 12.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.