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PUBCHEM-ZINC06415735

 MMsINC code: MMs03716795
Type: Neutral
Formula: C19H28O3
SMILES:   OC1C2C(C3(C(C1)CC(=O)CC3)C)C(=O)CC1(C2CCC1)C
InChI:   InChI=1/C19H28O3/c1-18-6-3-4-13(18)16-14(21)9-11-8-12(20)5-7-19(11,2)17(16)15(22)10-18/h11,13-14,16-17,21H,3-10H2,1-2H3/t11-,13-,14+,16+,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -3.40959  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290054  Sterimol/B1: 2.60674  Sterimol/B2: 3.74901  Sterimol/B3: 5.59057
  Sterimol/B4: 6.05451  Sterimol/L: 11.8296 
 
 Surface and Volume Properties
  Accessible surface: 479.672  Positive charged surface: 330.702  Negative charged surface: 148.969  Volume: 302.75
  Hydrophobic surface: 346.676  Hydrophilic surface: 132.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.