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CHEMBRIDGE-ZINC04894541

 MMsINC code: MMs00809468
Type: Ionized
Formula: C20H26NO5-
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C20H27NO5/c1-12-9-15(16(20(23)24)10-13(12)2)19(22)21-8-7-14-5-6-17(25-3)18(11-14)26-4/h5-6,11,15-16H,7-10H2,1-4H3,(H,21,22)(H,23,24)/p-1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.43 g/mol  logS: -2.54179  SlogP: 1.47497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682608  Sterimol/B1: 2.3636  Sterimol/B2: 3.35713  Sterimol/B3: 4.90404
  Sterimol/B4: 7.78343  Sterimol/L: 17.81 
 
 Surface and Volume Properties
  Accessible surface: 650.504  Positive charged surface: 472.955  Negative charged surface: 177.549  Volume: 353.25
  Hydrophobic surface: 542.746  Hydrophilic surface: 107.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00809467
CHEMBRIDGE-ZINC04894541