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AURORAFEINCHEMIE-ZINC03849773

 MMsINC code: MMs00457113
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(CC1)CC(O)=O)CC3)C
InChI:   InChI=1/C21H34O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h13-18,22H,3-12H2,1-2H3,(H,23,24)/t13-,14-,15+,16+,17-,18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -6.06285  SlogP: 4.4809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114906  Sterimol/B1: 2.8724  Sterimol/B2: 3.61362  Sterimol/B3: 4.80764
  Sterimol/B4: 5.3388  Sterimol/L: 16.5314 
 
 Surface and Volume Properties
  Accessible surface: 539.684  Positive charged surface: 400.627  Negative charged surface: 139.057  Volume: 341.5
  Hydrophobic surface: 382.613  Hydrophilic surface: 157.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00457114
AURORAFEINCHEMIE-ZINC03849773