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IBS-ZINC03881427

 MMsINC code: MMs01871271
Type: Ionized
Formula: C17H22NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)C/C(/O)=C/C(=O)C)c2OC
InChI:   InChI=1/C17H21NO5/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14/h6-7,13,20H,4-5,8-9H2,1-3H3/p+1/b12-6-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.365 g/mol  logS: -1.82182  SlogP: 1.05227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.414107  Sterimol/B1: 2.17306  Sterimol/B2: 4.54346  Sterimol/B3: 5.46582
  Sterimol/B4: 9.83184  Sterimol/L: 12.2435 
 
 Surface and Volume Properties
  Accessible surface: 548.073  Positive charged surface: 432.224  Negative charged surface: 115.849  Volume: 305.375
  Hydrophobic surface: 431.993  Hydrophilic surface: 116.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01871265
IBS-ZINC03881427