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PUBCHEM-ZINC05578381

 MMsINC code: MMs03312779
Type: Neutral
Formula: C18H23NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)NC(C)c1ccc(cc1C)C
InChI:   InChI=1/C18H23NO4/c1-9-4-5-12(10(2)8-9)11(3)19-17(20)15-13-6-7-14(23-13)16(15)18(21)22/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,19,20)(H,21,22)/t11-,13+,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -3.15872  SlogP: 2.45434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753587  Sterimol/B1: 2.59324  Sterimol/B2: 3.73442  Sterimol/B3: 3.77589
  Sterimol/B4: 6.51808  Sterimol/L: 15.8841 
 
 Surface and Volume Properties
  Accessible surface: 564.398  Positive charged surface: 354.722  Negative charged surface: 209.675  Volume: 308.625
  Hydrophobic surface: 408.885  Hydrophilic surface: 155.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03312780
PUBCHEM-ZINC05578381