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AURORAFEINCHEMIE-ZINC02662722

 MMsINC code: MMs00455435
Type: Neutral
Formula: C24H23NO5
SMILES:   o1cccc1C(=O)NC(C(C)C)C(OCC(=O)c1ccc(cc1)-c1ccccc1)=O
InChI:   InChI=1/C24H23NO5/c1-16(2)22(25-23(27)21-9-6-14-29-21)24(28)30-15-20(26)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-14,16,22H,15H2,1-2H3,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.94713  SlogP: 4.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219037  Sterimol/B1: 2.3002  Sterimol/B2: 3.58801  Sterimol/B3: 3.79218
  Sterimol/B4: 7.91943  Sterimol/L: 23.1382 
 
 Surface and Volume Properties
  Accessible surface: 714.48  Positive charged surface: 369.673  Negative charged surface: 333.99  Volume: 391.5
  Hydrophobic surface: 573.343  Hydrophilic surface: 141.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.