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PUBCHEM-ZINC02985852

 MMsINC code: MMs02974835
Type: Neutral
Formula: C25H17Cl2NO5
SMILES:   Clc1cc(N2C(=O)c3c(ccc(c3)C(OC(C(=O)c3ccc(cc3)C)C)=O)C2=O)ccc
1Cl
InChI:   InChI=1/C25H17Cl2NO5/c1-13-3-5-15(6-4-13)22(29)14(2)33-25(32)16-7-9-18-19(11-16)24(31)28(23(18)30)17-8-10-20(26)21(27)12-17/h3-12,14H,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=123.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.319 g/mol  logS: -8.50928  SlogP: 5.53062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216235  Sterimol/B1: 2.50872  Sterimol/B2: 4.50769  Sterimol/B3: 5.2922
  Sterimol/B4: 5.43642  Sterimol/L: 24.7017 
 
 Surface and Volume Properties
  Accessible surface: 745.4  Positive charged surface: 325.918  Negative charged surface: 419.482  Volume: 415.375
  Hydrophobic surface: 592.149  Hydrophilic surface: 153.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.