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PUBCHEM-ZINC06795919

 MMsINC code: MMs03863268
Type: Neutral
Formula: C19H26O3
SMILES:   O=C1CCC2C3C(C4CCC(C(O)=O)C4(CC3)C)CCC2=C1
InChI:   InChI=1/C19H26O3/c1-19-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(19)6-7-17(19)18(21)22/h10,13-17H,2-9H2,1H3,(H,21,22)/t13-,14-,15+,16+,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -5.15751  SlogP: 3.829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149386  Sterimol/B1: 2.20314  Sterimol/B2: 3.93607  Sterimol/B3: 4.38486
  Sterimol/B4: 4.95525  Sterimol/L: 14.3915 
 
 Surface and Volume Properties
  Accessible surface: 489.941  Positive charged surface: 341.597  Negative charged surface: 148.343  Volume: 299
  Hydrophobic surface: 351.066  Hydrophilic surface: 138.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03863269
PUBCHEM-ZINC06795919