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IBS-ZINC02090781

 MMsINC code: MMs01782193
Type: Neutral
Formula: C24H34O4
SMILES:   O1C2C(C(C)C1=O)C1(C(C3C(CC1)C1(C(CC(OC(=O)C)CC1)=CC3)C)C2)C
InChI:   InChI=1/C24H34O4/c1-13-21-20(28-22(13)26)12-19-17-6-5-15-11-16(27-14(2)25)7-9-23(15,3)18(17)8-10-24(19,21)4/h5,13,16-21H,6-12H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.5795  SlogP: 4.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11017  Sterimol/B1: 3.54253  Sterimol/B2: 4.047  Sterimol/B3: 4.76349
  Sterimol/B4: 5.14007  Sterimol/L: 16.7365 
 
 Surface and Volume Properties
  Accessible surface: 604.845  Positive charged surface: 414.03  Negative charged surface: 190.815  Volume: 382.75
  Hydrophobic surface: 446.682  Hydrophilic surface: 158.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.