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PUBCHEM-ZINC04552434

 MMsINC code: MMs03133407
Type: Neutral
Formula: C20H26O3
SMILES:   O=C1C(CCC(CCCC(C)C)C)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C20H26O3/c1-13(2)7-6-8-14(3)11-12-17-18(21)15-9-4-5-10-16(15)19(22)20(17)23/h4-5,9-10,13-14,17H,6-8,11-12H2,1-3H3/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -7.19556  SlogP: 4.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598375  Sterimol/B1: 2.51454  Sterimol/B2: 3.53583  Sterimol/B3: 4.61221
  Sterimol/B4: 6.14696  Sterimol/L: 18.1279 
 
 Surface and Volume Properties
  Accessible surface: 589.947  Positive charged surface: 364.894  Negative charged surface: 225.053  Volume: 328.875
  Hydrophobic surface: 427.825  Hydrophilic surface: 162.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03133408
PUBCHEM-ZINC04552434