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ENAMINE-ZINC05443825

 MMsINC code: MMs01613464
Type: Neutral
Formula: C21H27NO3
SMILES:   O(C(=O)c1ccc(cc1)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C21H27NO3/c1-13(21-10-14-7-15(11-21)9-16(8-14)12-21)22-19(23)17-3-5-18(6-4-17)20(24)25-2/h3-6,13-16H,7-12H2,1-2H3,(H,22,23)/t13-,14-,15+,16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -5.95767  SlogP: 3.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691557  Sterimol/B1: 2.30674  Sterimol/B2: 2.35854  Sterimol/B3: 5.12691
  Sterimol/B4: 7.14205  Sterimol/L: 17.3248 
 
 Surface and Volume Properties
  Accessible surface: 591.199  Positive charged surface: 422.22  Negative charged surface: 168.979  Volume: 338.625
  Hydrophobic surface: 500.871  Hydrophilic surface: 90.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.