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NCID-ZINC01704941

 MMsINC code: MMs02333603
Type: Neutral
Formula: C19H24O4
SMILES:   O(C)c1c2c(ccc1)C1(C(CC2)C(C)(C)C(=O)CC1)CC(O)=O
InChI:   InChI=1/C19H24O4/c1-18(2)15-8-7-12-13(5-4-6-14(12)23-3)19(15,11-17(21)22)10-9-16(18)20/h4-6,15H,7-11H2,1-3H3,(H,21,22)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -2.72193  SlogP: 3.35917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220531  Sterimol/B1: 2.30703  Sterimol/B2: 3.65012  Sterimol/B3: 5.48951
  Sterimol/B4: 6.86054  Sterimol/L: 12.9032 
 
 Surface and Volume Properties
  Accessible surface: 502.686  Positive charged surface: 342.528  Negative charged surface: 160.158  Volume: 304.25
  Hydrophobic surface: 370.376  Hydrophilic surface: 132.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02333604
NCID-ZINC01704941