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NCID-ZINC05389769

 MMsINC code: MMs02458005
Type: Neutral
Formula: C29H28Cl2N3O5P
SMILES:   ClCCN(CCCl)c1ccc(cc1)C(P(Oc1ccccc1)(Oc1ccccc1)=O)Nc1cc([N+](
=O)[O-])ccc1
InChI:   InChI=1/C29H28Cl2N3O5P/c30-18-20-33(21-19-31)25-16-14-23(15-17-25)29(32-24-8-7-9-26(22-24)34(35)36)40(37,38-27-10-3-1-4-11-27)39-28-12-5-2-6-13-28/h1-17,22,29,32H,18-21H2/t29-/m0/s1

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Potential Energy
Epot(MMFF94)=193.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.439 g/mol  logS: -8.50317  SlogP: 7.3659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161867  Sterimol/B1: 3.58858  Sterimol/B2: 6.53828  Sterimol/B3: 7.97762
  Sterimol/B4: 9.72068  Sterimol/L: 16.368 
 
 Surface and Volume Properties
  Accessible surface: 860.826  Positive charged surface: 408.728  Negative charged surface: 452.098  Volume: 533.375
  Hydrophobic surface: 611.092  Hydrophilic surface: 249.734
 
 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.