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MDPI-ZINC03843658

 MMsINC code: MMs02177048
Type: Neutral
Formula: C23H36O3
SMILES:   O1CCOC1(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C23H36O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h4,16-20,24H,5-14H2,1-3H3/t16-,17+,18-,19+,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -5.96669  SlogP: 4.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171965  Sterimol/B1: 2.11358  Sterimol/B2: 3.7705  Sterimol/B3: 4.83115
  Sterimol/B4: 6.77747  Sterimol/L: 15.4832 
 
 Surface and Volume Properties
  Accessible surface: 557.21  Positive charged surface: 441.164  Negative charged surface: 116.046  Volume: 365.875
  Hydrophobic surface: 457.798  Hydrophilic surface: 99.412
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.