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IBS-ZINC02126034

 MMsINC code: MMs01791457
Type: Neutral
Formula: C23H34O4
SMILES:   O1CC(=CC1=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)CO
InChI:   InChI=1/C23H34O4/c1-22-8-7-20-17(3-2-15-11-16(25)6-9-23(15,20)13-24)19(22)5-4-18(22)14-10-21(26)27-12-14/h10,15-20,24-25H,2-9,11-13H2,1H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -6.09446  SlogP: 3.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168357  Sterimol/B1: 2.38481  Sterimol/B2: 3.4458  Sterimol/B3: 5.52639
  Sterimol/B4: 6.21213  Sterimol/L: 15.8515 
 
 Surface and Volume Properties
  Accessible surface: 561.802  Positive charged surface: 417.918  Negative charged surface: 143.884  Volume: 366.375
  Hydrophobic surface: 386.844  Hydrophilic surface: 174.958
 
 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.