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CHEMBRIDGE-ZINC04196110

 MMsINC code: MMs00765799
Type: Neutral
Formula: C19H21NO5
SMILES:   O1C2C3C(C(C(C3)C2)C(=O)Nc2ccc(cc2)C(OC(C)C)=O)C1=O
InChI:   InChI=1/C19H21NO5/c1-9(2)24-18(22)10-3-5-12(6-4-10)20-17(21)15-11-7-13-14(8-11)25-19(23)16(13)15/h3-6,9,11,13-16H,7-8H2,1-2H3,(H,20,21)/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)=57.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.54697  SlogP: 2.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352352  Sterimol/B1: 2.34965  Sterimol/B2: 4.01417  Sterimol/B3: 4.65649
  Sterimol/B4: 4.7779  Sterimol/L: 18.4455 
 
 Surface and Volume Properties
  Accessible surface: 594.186  Positive charged surface: 377.275  Negative charged surface: 216.911  Volume: 320.125
  Hydrophobic surface: 427.443  Hydrophilic surface: 166.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.