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CHEMBRIDGE-ZINC04894537

 MMsINC code: MMs00809461
Type: Neutral
Formula: C20H27NO5
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)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.438 g/mol  logS: -2.28134  SlogP: 2.80967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118245  Sterimol/B1: 3.19972  Sterimol/B2: 3.41549  Sterimol/B3: 5.26491
  Sterimol/B4: 7.84433  Sterimol/L: 17.1099 
 
 Surface and Volume Properties
  Accessible surface: 646.853  Positive charged surface: 494.941  Negative charged surface: 151.912  Volume: 354.25
  Hydrophobic surface: 528.731  Hydrophilic surface: 118.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00809462
CHEMBRIDGE-ZINC04894537