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PUBCHEM-ZINC04096678

 MMsINC code: MMs03090019
Type: Neutral
Formula: C19H24O3
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C=O
InChI:   InChI=1/C19H24O3/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/h10-11,14-16H,2-9H2,1H3/t14-,15+,16-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -3.12325  SlogP: 3.2664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209511  Sterimol/B1: 2.64356  Sterimol/B2: 2.79396  Sterimol/B3: 5.49063
  Sterimol/B4: 5.67157  Sterimol/L: 13.6447 
 
 Surface and Volume Properties
  Accessible surface: 478.547  Positive charged surface: 305.652  Negative charged surface: 172.895  Volume: 293.75
  Hydrophobic surface: 343.953  Hydrophilic surface: 134.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.