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NCID-ZINC06004413

 MMsINC code: MMs02515371
Type: Neutral
Formula: C33H31N2O7P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)C(NC(OCc1ccccc1)=O)CCCCN1C(=O)c2c
(cccc2)C1=O
InChI:   InChI=1/C33H31N2O7P/c36-31-28-20-10-11-21-29(28)32(37)35(31)23-13-12-22-30(34-33(38)40-24-25-14-4-1-5-15-25)43(39,41-26-16-6-2-7-17-26)42-27-18-8-3-9-19-27/h1-11,14-21,30H,12-13,22-24H2,(H,34,38)/t30-/m1/s1

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Potential Energy
Epot(MMFF94)=108.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 598.592 g/mol  logS: -7.86306  SlogP: 6.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655677  Sterimol/B1: 3.39757  Sterimol/B2: 3.81599  Sterimol/B3: 5.04399
  Sterimol/B4: 12.5075  Sterimol/L: 22.2986 
 
 Surface and Volume Properties
  Accessible surface: 905.06  Positive charged surface: 512.142  Negative charged surface: 392.918  Volume: 556
  Hydrophobic surface: 761.116  Hydrophilic surface: 143.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.