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CHEMDIV-ZINC06743370

 MMsINC code: MMs01008201
Type: Neutral
Formula: C22H21NO5
SMILES:   O1C2=C(C(N(CCCO)C2=O)c2cc(O)ccc2)C(=O)c2c1cc(cc2C)C
InChI:   InChI=1/C22H21NO5/c1-12-9-13(2)17-16(10-12)28-21-18(20(17)26)19(14-5-3-6-15(25)11-14)23(22(21)27)7-4-8-24/h3,5-6,9-11,19,24-25H,4,7-8H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -5.35862  SlogP: 2.89964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105033  Sterimol/B1: 2.98855  Sterimol/B2: 4.14159  Sterimol/B3: 4.77398
  Sterimol/B4: 8.4341  Sterimol/L: 16.8536 
 
 Surface and Volume Properties
  Accessible surface: 631.243  Positive charged surface: 407.449  Negative charged surface: 223.793  Volume: 355.75
  Hydrophobic surface: 472.758  Hydrophilic surface: 158.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.