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IBS-ZINC02124010

 MMsINC code: MMs01790885
Type: Neutral
Formula: C19H24O4
SMILES:   OC1C2(C(CC1O)C1(CC(=O)c3cc(O)ccc3C1CC2)C)C
InChI:   InChI=1/C19H24O4/c1-18-6-5-13-11-4-3-10(20)7-12(11)15(22)9-19(13,2)16(18)8-14(21)17(18)23/h3-4,7,13-14,16-17,20-21,23H,5-6,8-9H2,1-2H3/t13-,14+,16-,17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -3.33898  SlogP: 2.6103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128675  Sterimol/B1: 1.969  Sterimol/B2: 3.47202  Sterimol/B3: 5.13613
  Sterimol/B4: 5.92495  Sterimol/L: 14.6134 
 
 Surface and Volume Properties
  Accessible surface: 498.575  Positive charged surface: 328.842  Negative charged surface: 169.733  Volume: 300.875
  Hydrophobic surface: 296.035  Hydrophilic surface: 202.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.