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IBS-ZINC02158379

 MMsINC code: MMs01797207
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)CO
InChI:   InChI=1/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-17,20-22H,3-11H2,1H3/t13-,14+,15+,16-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.14663  SlogP: 2.6434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192496  Sterimol/B1: 1.969  Sterimol/B2: 3.67323  Sterimol/B3: 3.92791
  Sterimol/B4: 7.33859  Sterimol/L: 13.3894 
 
 Surface and Volume Properties
  Accessible surface: 497.619  Positive charged surface: 394.989  Negative charged surface: 102.63  Volume: 306.875
  Hydrophobic surface: 351.212  Hydrophilic surface: 146.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.