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NCID-ZINC01630410

 MMsINC code: MMs02275626
Type: Neutral
Formula: C28H35NO4
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)CN(CCCC)CCCC)c2ccccc2)C1=O
InChI:   InChI=1/C28H35NO4/c1-4-6-17-29(18-7-5-2)19-23(20(3)30)25(21-13-9-8-10-14-21)26-27(31)22-15-11-12-16-24(22)33-28(26)32/h8-16,23,25,31H,4-7,17-19H2,1-3H3/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.591 g/mol  logS: -6.24008  SlogP: 5.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252208  Sterimol/B1: 2.48708  Sterimol/B2: 5.95292  Sterimol/B3: 6.3014
  Sterimol/B4: 9.01768  Sterimol/L: 18.172 
 
 Surface and Volume Properties
  Accessible surface: 712.858  Positive charged surface: 454.557  Negative charged surface: 258.301  Volume: 458.375
  Hydrophobic surface: 594.524  Hydrophilic surface: 118.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02275627
NCID-ZINC01630410