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AURORAFEINCHEMIE-ZINC03849731

 MMsINC code: MMs00457081
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)(CC1)C(=O)C)CC3)C
InChI:   InChI=1/C21H34O3/c1-13(22)21(24)11-10-19(2)14(12-21)4-5-15-16-6-7-18(23)20(16,3)9-8-17(15)19/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,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)=135.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.99113  SlogP: 3.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160024  Sterimol/B1: 2.46029  Sterimol/B2: 2.74318  Sterimol/B3: 5.20948
  Sterimol/B4: 5.90424  Sterimol/L: 15.307 
 
 Surface and Volume Properties
  Accessible surface: 532.993  Positive charged surface: 386.849  Negative charged surface: 146.144  Volume: 340.875
  Hydrophobic surface: 406.198  Hydrophilic surface: 126.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.