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PUBCHEM-ZINC05276501

 MMsINC code: MMs03230442
Type: Neutral
Formula: C19H28O2
SMILES:   O=C1C2C(C3CCCC3(C1)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C19H28O2/c1-18-8-3-4-15(18)14-6-5-12-10-13(20)7-9-19(12,2)17(14)16(21)11-18/h12,14-15,17H,3-11H2,1-2H3/t12-,14+,15-,17+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.75425  SlogP: 4.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258995  Sterimol/B1: 2.72912  Sterimol/B2: 3.29286  Sterimol/B3: 5.36276
  Sterimol/B4: 5.5542  Sterimol/L: 12.4977 
 
 Surface and Volume Properties
  Accessible surface: 465.138  Positive charged surface: 331.983  Negative charged surface: 133.155  Volume: 294.5
  Hydrophobic surface: 384.286  Hydrophilic surface: 80.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.