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AURORAFEINCHEMIE-ZINC03849769

 MMsINC code: MMs00457107
Type: Neutral
Formula: C21H30O3
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC(=CC1)CC(O)=O)CC3)C
InChI:   InChI=1/C21H30O3/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/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/t14-,15-,16-,17-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.2412  SlogP: 4.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992901  Sterimol/B1: 2.18129  Sterimol/B2: 3.42178  Sterimol/B3: 4.76709
  Sterimol/B4: 5.35518  Sterimol/L: 16.3593 
 
 Surface and Volume Properties
  Accessible surface: 539.947  Positive charged surface: 382.158  Negative charged surface: 157.789  Volume: 330.25
  Hydrophobic surface: 372.167  Hydrophilic surface: 167.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00457108
AURORAFEINCHEMIE-ZINC03849769