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MAYBRIDGE-ZINC04300886

 MMsINC code: MMs02164123
Type: Neutral
Formula: C30H40O2
SMILES:   O(C(=O)C1CCC(CC1)CCCCC)c1cc2Cc3cc(ccc3-c2cc1)CCCCC
InChI:   InChI=1/C30H40O2/c1-3-5-7-9-22-11-14-24(15-12-22)30(31)32-27-16-18-29-26(21-27)20-25-19-23(10-8-6-4-2)13-17-28(25)29/h13,16-19,21-22,24H,3-12,14-15,20H2,1-2H3/t22-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.648 g/mol  logS: -11.5937  SlogP: 8.28254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021292  Sterimol/B1: 2.68469  Sterimol/B2: 4.34466  Sterimol/B3: 5.64576
  Sterimol/B4: 6.13745  Sterimol/L: 25.0625 
 
 Surface and Volume Properties
  Accessible surface: 840.218  Positive charged surface: 603.916  Negative charged surface: 225.312  Volume: 472.5
  Hydrophobic surface: 765.677  Hydrophilic surface: 74.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.