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COMGENEX-ZINC06771453

 MMsINC code: MMs01204410
Type: Neutral
Formula: C20H27ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C20H27ClN2O3/c1-3-11-22-18(24)17-13-26-20(9-7-14(2)8-10-20)23(17)19(25)15-5-4-6-16(21)12-15/h4-6,12,14,17H,3,7-11,13H2,1-2H3,(H,22,24)/t14-,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.9 g/mol  logS: -5.19466  SlogP: 3.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953521  Sterimol/B1: 2.97203  Sterimol/B2: 4.47147  Sterimol/B3: 4.91867
  Sterimol/B4: 6.73595  Sterimol/L: 15.9913 
 
 Surface and Volume Properties
  Accessible surface: 576.13  Positive charged surface: 383.086  Negative charged surface: 193.044  Volume: 354.25
  Hydrophobic surface: 499.711  Hydrophilic surface: 76.419
 
 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: 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.