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NCID-ZINC04582740

 MMsINC code: MMs02391913
Type: Neutral
Formula: C21H30O3
SMILES:   O1C2C(CC1=O)CC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H30O3/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12-10-18(23)24-19(12)21/h3,12,14-17,19,22H,4-11H2,1-2H3/t12-,14+,15+,16-,17+,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.13276  SlogP: 3.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126108  Sterimol/B1: 2.47421  Sterimol/B2: 2.898  Sterimol/B3: 5.01834
  Sterimol/B4: 5.78298  Sterimol/L: 16.0145 
 
 Surface and Volume Properties
  Accessible surface: 529.491  Positive charged surface: 372.609  Negative charged surface: 156.883  Volume: 326
  Hydrophobic surface: 367.93  Hydrophilic surface: 161.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.