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IBS-ZINC02361203

 MMsINC code: MMs01843264
Type: Neutral
Formula: C25H30NO3P
SMILES:   P(OCc1ccccc1)(=O)(C(O)c1ccc(cc1)C(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H30NO3P/c1-19(2)21-10-12-22(13-11-21)25(27)30(28,29-18-20-8-6-5-7-9-20)24-16-14-23(15-17-24)26(3)4/h5-17,19,25,27H,18H2,1-4H3/t25-,30+/m1/s1

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Potential Energy
Epot(MMFF94)=127.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -5.82644  SlogP: 4.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674269  Sterimol/B1: 2.77148  Sterimol/B2: 4.12929  Sterimol/B3: 4.67574
  Sterimol/B4: 8.57823  Sterimol/L: 18.8213 
 
 Surface and Volume Properties
  Accessible surface: 728.009  Positive charged surface: 485.685  Negative charged surface: 242.324  Volume: 426.5
  Hydrophobic surface: 623.037  Hydrophilic surface: 104.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.