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CHEMBRIDGE-ZINC04953417

 MMsINC code: MMs00814307
Type: Neutral
Formula: C21H28N2O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)NC12CC3CC(C1)CC(C2)C3)C(OC)=O
InChI:   InChI=1/C21H28N2O4/c1-27-19(25)18(9-13-2-4-17(24)5-3-13)22-20(26)23-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,14-16,18,24H,6-12H2,1H3,(H2,22,23,26)/t14-,15+,16-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -4.3064  SlogP: 2.74427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112036  Sterimol/B1: 1.97599  Sterimol/B2: 3.63091  Sterimol/B3: 4.19447
  Sterimol/B4: 11.5479  Sterimol/L: 14.091 
 
 Surface and Volume Properties
  Accessible surface: 638.244  Positive charged surface: 475.083  Negative charged surface: 163.161  Volume: 360.625
  Hydrophobic surface: 524.158  Hydrophilic surface: 114.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.