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ALFAAESAR-ZINC03871498

 MMsINC code: MMs00024363
Type: Neutral
Formula: C31H52O3
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(OC(=O)C)c(C)c2C
InChI:   InChI=1/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23+,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.754 g/mol  logS: -10.7251  SlogP: 9.05993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176755  Sterimol/B1: 2.96631  Sterimol/B2: 3.02401  Sterimol/B3: 4.057
  Sterimol/B4: 7.55458  Sterimol/L: 28.115 
 
 Surface and Volume Properties
  Accessible surface: 888.008  Positive charged surface: 648.879  Negative charged surface: 239.129  Volume: 535.125
  Hydrophobic surface: 766.608  Hydrophilic surface: 121.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.