MMsINC Database Search


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MMsINC code: MMs00473390

Type: Ionized
Formula: C₁₇H₁₂NO₄-

SMILES:

O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C17H13NO4/c1-9(17(21)22)18-16(20)13-8-4-7-12-14(13)10-5-2-3-6-11(10)15(12)19/h2-9H,1H3,(H,18,20)(H,21,22)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0671 kcal/mol

Physical Properties
Molecular Weight: 294.286 g/mol	logS: -4.9682	SlogP: 0.7662	Reactive groups: 0

Topological Properties
Globularity: 0.0601236	Sterimol/B1: 2.42111	Sterimol/B2: 4.75757	Sterimol/B3: 4.93071
Sterimol/B4: 6.5243	Sterimol/L: 13.7394

Surface and Volume Properties
Accessible surface: 503.703	Positive charged surface: 243.987	Negative charged surface: 249.041	Volume: 269.625
Hydrophobic surface: 329.643	Hydrophilic surface: 174.06

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

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Parent related molecule:

MMs00473389
AURORAFEINCHEMIE-ZINC05270430