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PUBCHEM-ZINC05972814

 MMsINC code: MMs03468341
Type: Neutral
Formula: C25H31NO4
SMILES:   O1C2=C(CCCCCC2)C(O)=C(C(C2CC2)c2cc(NC(=O)CCC)ccc2)C1=O
InChI:   InChI=1/C25H31NO4/c1-2-8-21(27)26-18-10-7-9-17(15-18)22(16-13-14-16)23-24(28)19-11-5-3-4-6-12-20(19)30-25(23)29/h7,9-10,15-16,22,28H,2-6,8,11-14H2,1H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.526 g/mol  logS: -7.09775  SlogP: 5.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119848  Sterimol/B1: 2.322  Sterimol/B2: 3.4275  Sterimol/B3: 6.94028
  Sterimol/B4: 8.61846  Sterimol/L: 18.2044 
 
 Surface and Volume Properties
  Accessible surface: 686.485  Positive charged surface: 483.714  Negative charged surface: 202.771  Volume: 407.75
  Hydrophobic surface: 538.479  Hydrophilic surface: 148.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.