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PUBCHEM-ZINC06067770

 MMsINC code: MMs03520724
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CC(O)C2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13-,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)=118.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.89897  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128986  Sterimol/B1: 2.11916  Sterimol/B2: 3.20393  Sterimol/B3: 4.82756
  Sterimol/B4: 5.57675  Sterimol/L: 14.1835 
 
 Surface and Volume Properties
  Accessible surface: 497.924  Positive charged surface: 388.226  Negative charged surface: 109.698  Volume: 307.375
  Hydrophobic surface: 342.41  Hydrophilic surface: 155.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.