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NCID-ZINC01654651

 MMsINC code: MMs02293322
Type: Neutral
Formula: C23H19NO5
SMILES:   O(C)c1cc2c(c(O)c1O)C(=O)C1N(C2c2c3c(ccc2)cccc3)C(=O)CC1
InChI:   InChI=1/C23H19NO5/c1-29-17-11-15-19(23(28)22(17)27)21(26)16-9-10-18(25)24(16)20(15)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,11,16,20,27-28H,9-10H2,1H3/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.407 g/mol  logS: -5.08356  SlogP: 3.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205149  Sterimol/B1: 2.49271  Sterimol/B2: 4.72295  Sterimol/B3: 4.81678
  Sterimol/B4: 9.81838  Sterimol/L: 13.3873 
 
 Surface and Volume Properties
  Accessible surface: 586.239  Positive charged surface: 388.675  Negative charged surface: 193.838  Volume: 351.375
  Hydrophobic surface: 440.617  Hydrophilic surface: 145.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.