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IBS-ZINC01318541

 MMsINC code: MMs01767127
Type: Neutral
Formula: C17H24N2O4
SMILES:   O(CC(O)CNC(C)C)c1c2c([nH]cc2CC(OC)=O)ccc1
InChI:   InChI=1/C17H24N2O4/c1-11(2)18-9-13(20)10-23-15-6-4-5-14-17(15)12(8-19-14)7-16(21)22-3/h4-6,8,11,13,18-20H,7,9-10H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -2.38718  SlogP: 1.62107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07455  Sterimol/B1: 2.73865  Sterimol/B2: 4.47244  Sterimol/B3: 6.12483
  Sterimol/B4: 6.45414  Sterimol/L: 16.5052 
 
 Surface and Volume Properties
  Accessible surface: 607.294  Positive charged surface: 435.432  Negative charged surface: 168.311  Volume: 319
  Hydrophobic surface: 435.742  Hydrophilic surface: 171.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01767128
IBS-ZINC01318541