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NCID-ZINC01630546

 MMsINC code: MMs02275753
Type: Neutral
Formula: C28H35NO4
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)CN(CC(C)C)CC(C)C)c2ccccc2)C1=O
InChI:   InChI=1/C28H35NO4/c1-18(2)15-29(16-19(3)4)17-23(20(5)30)25(21-11-7-6-8-12-21)26-27(31)22-13-9-10-14-24(22)33-28(26)32/h6-14,18-19,23,25,31H,15-17H2,1-5H3/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.591 g/mol  logS: -5.61318  SlogP: 5.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227173  Sterimol/B1: 4.43331  Sterimol/B2: 5.71884  Sterimol/B3: 5.78787
  Sterimol/B4: 7.25156  Sterimol/L: 16.4907 
 
 Surface and Volume Properties
  Accessible surface: 705.424  Positive charged surface: 431.198  Negative charged surface: 274.226  Volume: 457.25
  Hydrophobic surface: 558.536  Hydrophilic surface: 146.888
 
 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: 1
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Ions/Tautomers related molecules


MMs02275754
NCID-ZINC01630546