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PUBCHEM-ZINC05276756

 MMsINC code: MMs03230593
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(=O)CCC1CC3=O)C
InChI:   InChI=1/C19H28O3/c1-18-8-7-14-17(13(18)5-6-16(18)22)15(21)9-11-3-4-12(20)10-19(11,14)2/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13+,14+,16+,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -2.46924  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162522  Sterimol/B1: 2.14206  Sterimol/B2: 4.11289  Sterimol/B3: 4.12386
  Sterimol/B4: 5.2822  Sterimol/L: 14.1538 
 
 Surface and Volume Properties
  Accessible surface: 485.577  Positive charged surface: 345.237  Negative charged surface: 140.341  Volume: 300.625
  Hydrophobic surface: 356.291  Hydrophilic surface: 129.286
 
 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.