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NCID-ZINC04759243

 MMsINC code: MMs02401267
Type: Neutral
Formula: C26H29Cl2N2O4P
SMILES:   ClCCN(P(Oc1ccccc1)(=O)Nc1ccc(cc1)CCC(OCc1ccccc1)=O)CCCl
InChI:   InChI=1/C26H29Cl2N2O4P/c27-17-19-30(20-18-28)35(32,34-25-9-5-2-6-10-25)29-24-14-11-22(12-15-24)13-16-26(31)33-21-23-7-3-1-4-8-23/h1-12,14-15H,13,16-21H2,(H,29,32)/t35-/m1/s1

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Potential Energy
Epot(MMFF94)=76.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.408 g/mol  logS: -5.9765  SlogP: 5.93737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519725  Sterimol/B1: 3.39716  Sterimol/B2: 3.48567  Sterimol/B3: 5.90834
  Sterimol/B4: 8.86129  Sterimol/L: 22.4021 
 
 Surface and Volume Properties
  Accessible surface: 834.141  Positive charged surface: 435.258  Negative charged surface: 398.884  Volume: 486.625
  Hydrophobic surface: 617.736  Hydrophilic surface: 216.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.