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NCID-ZINC05832039

 MMsINC code: MMs02503807
Type: Neutral
Formula: C25H27NO4
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)CN2CCCCC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H27NO4/c1-17(27)20(16-26-14-8-3-9-15-26)22(18-10-4-2-5-11-18)23-24(28)19-12-6-7-13-21(19)30-25(23)29/h2,4-7,10-13,20,22,28H,3,8-9,14-16H2,1H3/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -4.90583  SlogP: 4.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202633  Sterimol/B1: 2.14135  Sterimol/B2: 4.06288  Sterimol/B3: 4.25666
  Sterimol/B4: 8.2108  Sterimol/L: 13.8303 
 
 Surface and Volume Properties
  Accessible surface: 605.301  Positive charged surface: 389.787  Negative charged surface: 215.514  Volume: 395.5
  Hydrophobic surface: 528.032  Hydrophilic surface: 77.269
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02503808
NCID-ZINC05832039