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IBS-ZINC04027639

 MMsINC code: MMs01875361
Type: Neutral
Formula: C18H17NO5
SMILES:   Oc1c2c(cc(O)c1CN(C)C)C(=O)c1c(C2=O)c(O)cc(c1)C
InChI:   InChI=1/C18H17NO5/c1-8-4-9-14(13(21)5-8)18(24)15-10(16(9)22)6-12(20)11(17(15)23)7-19(2)3/h4-6,20-21,23H,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.336 g/mol  logS: -3.14452  SlogP: 2.21522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430869  Sterimol/B1: 3.13281  Sterimol/B2: 3.53869  Sterimol/B3: 3.92616
  Sterimol/B4: 5.41386  Sterimol/L: 16.2684 
 
 Surface and Volume Properties
  Accessible surface: 535.943  Positive charged surface: 375.849  Negative charged surface: 160.093  Volume: 297.875
  Hydrophobic surface: 360.865  Hydrophilic surface: 175.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01875362
IBS-ZINC04027639