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NCID-ZINC01654662

 MMsINC code: MMs02293332
Type: Neutral
Formula: C24H23NO4
SMILES:   O(C)c1c(O)c2c(cc1OC)C(N1C(CCC1=O)C2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H23NO4/c1-28-20-13-18-19(23(27)24(20)29-2)12-15-10-11-21(26)25(15)22(18)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,22,27H,10-12H2,1-2H3/t15-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.451 g/mol  logS: -5.22601  SlogP: 4.29457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184839  Sterimol/B1: 2.36567  Sterimol/B2: 2.37275  Sterimol/B3: 6.45179
  Sterimol/B4: 9.50394  Sterimol/L: 15.7282 
 
 Surface and Volume Properties
  Accessible surface: 621.61  Positive charged surface: 439.976  Negative charged surface: 171.944  Volume: 369.25
  Hydrophobic surface: 542.129  Hydrophilic surface: 79.481
 
 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: no related molecules available.