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PUBCHEM-ZINC05275910

 MMsINC code: MMs03230151
Type: Neutral
Formula: C19H26O
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC3)C=CCC1)C
InChI:   InChI=1/C19H26O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5-6,14-16H,4,7-12H2,1-2H3/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)=156.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.416 g/mol  logS: -4.64441  SlogP: 4.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163613  Sterimol/B1: 2.84976  Sterimol/B2: 3.09759  Sterimol/B3: 4.4977
  Sterimol/B4: 5.58162  Sterimol/L: 12.8418 
 
 Surface and Volume Properties
  Accessible surface: 459.41  Positive charged surface: 312.396  Negative charged surface: 147.013  Volume: 279
  Hydrophobic surface: 368.995  Hydrophilic surface: 90.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.