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ASINEX-ZINC04914191

 MMsINC code: MMs00404270
Type: Neutral
Formula: C25H27NO5
SMILES:   O(CC)c1ccccc1C1C2=C(NC(=O)C1)CC(CC2=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C25H27NO5/c1-4-31-23-8-6-5-7-17(23)19-14-24(28)26-20-11-15(12-21(27)25(19)20)18-13-16(29-2)9-10-22(18)30-3/h5-10,13,15,19H,4,11-12,14H2,1-3H3,(H,26,28)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.50507  SlogP: 4.1068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164733  Sterimol/B1: 2.1592  Sterimol/B2: 3.66112  Sterimol/B3: 6.99424
  Sterimol/B4: 8.99356  Sterimol/L: 17.4625 
 
 Surface and Volume Properties
  Accessible surface: 697.076  Positive charged surface: 497.422  Negative charged surface: 199.653  Volume: 402.25
  Hydrophobic surface: 574.244  Hydrophilic surface: 122.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.