MMsINC Database Search


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MMsINC code: MMs02116242

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

Oc1cc(ccc1)C(N1Cc2c(cccc2)C1=O)CC(=O)[O-]

InChI:

InChI=1/C17H15NO4/c19-13-6-3-5-11(8-13)15(9-16(20)21)18-10-12-4-1-2-7-14(12)17(18)22/h1-8,15,19H,9-10H2,(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9309 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -3.09158	SlogP: 1.5912	Reactive groups: 0

Topological Properties
Globularity: 0.225959	Sterimol/B1: 3.40537	Sterimol/B2: 3.81559	Sterimol/B3: 5.25404
Sterimol/B4: 6.75007	Sterimol/L: 13.0307

Surface and Volume Properties
Accessible surface: 506.48	Positive charged surface: 258.626	Negative charged surface: 247.854	Volume: 275.375
Hydrophobic surface: 338.464	Hydrophilic surface: 168.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02116241
KEYORGANICS-ZINC04014630