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NCID-ZINC04721196

 MMsINC code: MMs02396956
Type: Neutral
Formula: C19H26O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3O)=CC(=O)C=C1)C
InChI:   InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,9,13-17,21-22H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -3.22809  SlogP: 2.626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228209  Sterimol/B1: 1.9904  Sterimol/B2: 3.37869  Sterimol/B3: 5.76086
  Sterimol/B4: 6.0691  Sterimol/L: 13.5388 
 
 Surface and Volume Properties
  Accessible surface: 494.114  Positive charged surface: 335.324  Negative charged surface: 158.79  Volume: 299.75
  Hydrophobic surface: 325.565  Hydrophilic surface: 168.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.