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NIH-ZINC04196870

 MMsINC code: MMs02533510
Type: Neutral
Formula: C24H25ClN2O5
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)C1CC(=O)N(C1=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C24H25ClN2O5/c1-2-32-23(30)16-3-9-19(10-4-16)27-21(28)15-20(22(27)29)26-13-11-24(31,12-14-26)17-5-7-18(25)8-6-17/h3-10,20,31H,2,11-15H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.926 g/mol  logS: -5.35791  SlogP: 3.4437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329358  Sterimol/B1: 3.4615  Sterimol/B2: 4.28782  Sterimol/B3: 4.54988
  Sterimol/B4: 6.5911  Sterimol/L: 23.3154 
 
 Surface and Volume Properties
  Accessible surface: 718.106  Positive charged surface: 406.749  Negative charged surface: 311.357  Volume: 417.125
  Hydrophobic surface: 565.67  Hydrophilic surface: 152.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.