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IBS-ZINC04089764

 MMsINC code: MMs01880186
Type: Neutral
Formula: C18H20N2O4
SMILES:   O1C(=O)C(C2N(CCc3c2[nH]c2c3cccc2)C)=C(OC1(C)C)O
InChI:   InChI=1/C18H20N2O4/c1-18(2)23-16(21)13(17(22)24-18)15-14-11(8-9-20(15)3)10-6-4-5-7-12(10)19-14/h4-7,15,19,21H,8-9H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -3.41672  SlogP: 2.87147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116459  Sterimol/B1: 3.10909  Sterimol/B2: 3.65794  Sterimol/B3: 4.36663
  Sterimol/B4: 8.16492  Sterimol/L: 14.248 
 
 Surface and Volume Properties
  Accessible surface: 537.548  Positive charged surface: 363.588  Negative charged surface: 168.736  Volume: 306.25
  Hydrophobic surface: 400.918  Hydrophilic surface: 136.63
 
 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


MMs01880187
IBS-ZINC04089764