MMsINC Database Search


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MMsINC code: MMs02637698

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O(CC)c1cc2c([nH]c(C(=O)[O-])c2CCNC(=O)C)cc1

InChI:

InChI=1/C15H18N2O4/c1-3-21-10-4-5-13-12(8-10)11(6-7-16-9(2)18)14(17-13)15(19)20/h4-5,8,17H,3,6-7H2,1-2H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5322 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -2.6501	SlogP: 0.60867	Reactive groups: 0

Topological Properties
Globularity: 0.0269777	Sterimol/B1: 2.60601	Sterimol/B2: 2.75852	Sterimol/B3: 2.87322
Sterimol/B4: 9.34572	Sterimol/L: 14.9523

Surface and Volume Properties
Accessible surface: 543.468	Positive charged surface: 338	Negative charged surface: 200.339	Volume: 273.75
Hydrophobic surface: 359.275	Hydrophilic surface: 184.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02637697
PUBCHEM-ZINC00187818