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PUBCHEM-ZINC03743647

 MMsINC code: MMs03067605
Type: Neutral
Formula: C24H24ClNO3
SMILES:   Clc1cc(C(N2CCCC2C(O)=O)c2c3c(ccc2)cccc3)c(OCC)cc1
InChI:   InChI=1/C24H24ClNO3/c1-2-29-22-13-12-17(25)15-20(22)23(26-14-6-11-21(26)24(27)28)19-10-5-8-16-7-3-4-9-18(16)19/h3-5,7-10,12-13,15,21,23H,2,6,11,14H2,1H3,(H,27,28)/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.913 g/mol  logS: -6.56221  SlogP: 5.6258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.52921  Sterimol/B1: 2.4107  Sterimol/B2: 2.98858  Sterimol/B3: 7.78622
  Sterimol/B4: 9.14272  Sterimol/L: 13.216 
 
 Surface and Volume Properties
  Accessible surface: 606.192  Positive charged surface: 343.769  Negative charged surface: 254.671  Volume: 386
  Hydrophobic surface: 531.12  Hydrophilic surface: 75.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.