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CHEMBRIDGE-ZINC04420947

MMsINC code: MMs00769287

Type: Neutral
Formula: C18H17NO5
SMILES:   O1C2C3C(C1(C=C2)C)C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H17NO5/c1-3-23-17(22)10-4-6-11(7-5-10)19-15(20)13-12-8-9-18(2,24-12)14(13)16(19)21/h4-9,12-14H,3H2,1-2H3/t12-,13+,14+,18+/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.336 g/mol  logS: -3.51238  SlogP: 1.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216846  Sterimol/B1: 2.98779  Sterimol/B2: 2.99141  Sterimol/B3: 3.17688
  Sterimol/B4: 5.97207  Sterimol/L: 17.6051 
 
 Surface and Volume Properties
  Accessible surface: 557.286  Positive charged surface: 337.469  Negative charged surface: 219.817  Volume: 297.75
  Hydrophobic surface: 364.674  Hydrophilic surface: 192.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.