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IBS-ZINC00487721

 MMsINC code: MMs01737195
Type: Ionized
Formula: C17H20NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)C#CC(OCC)=O)c2OC
InChI:   InChI=1/C17H19NO5/c1-4-21-14(19)6-5-12-15-11(7-8-18(12)2)9-13-16(17(15)20-3)23-10-22-13/h9,12H,4,7-8,10H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.349 g/mol  logS: -3.08491  SlogP: 0.197778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14842  Sterimol/B1: 3.90005  Sterimol/B2: 4.03691  Sterimol/B3: 4.12145
  Sterimol/B4: 7.56447  Sterimol/L: 14.6302 
 
 Surface and Volume Properties
  Accessible surface: 590.121  Positive charged surface: 468.881  Negative charged surface: 121.24  Volume: 305.125
  Hydrophobic surface: 433.597  Hydrophilic surface: 156.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01737194
IBS-ZINC00487721