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AURORAFEINCHEMIE-ZINC04064768

 MMsINC code: MMs00465343
Type: Neutral
Formula: C21H32O2
SMILES:   O1CCC12CCC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H32O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h3,15-18,22H,4-13H2,1-2H3/t15-,16+,17-,18+,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.31252  SlogP: 4.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123433  Sterimol/B1: 2.41233  Sterimol/B2: 2.87309  Sterimol/B3: 4.7161
  Sterimol/B4: 5.82802  Sterimol/L: 15.914 
 
 Surface and Volume Properties
  Accessible surface: 523.725  Positive charged surface: 340.373  Negative charged surface: 112.34  Volume: 329.5
  Hydrophobic surface: 402.896  Hydrophilic surface: 120.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.