MMsINC Database Search


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MMsINC code: MMs00724910

Type: Ionized
Formula: C₁₇H₁₂NO₄-

SMILES:

O(C)c1ccc(N2C=C(c3c(cccc3)C2=O)C(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9998 kcal/mol

Physical Properties
Molecular Weight: 294.286 g/mol	logS: -3.96011	SlogP: 1.4464	Reactive groups: 0

Topological Properties
Globularity: 0.0169294	Sterimol/B1: 2.55304	Sterimol/B2: 3.25737	Sterimol/B3: 4.59378
Sterimol/B4: 5.48497	Sterimol/L: 16.6298

Surface and Volume Properties
Accessible surface: 509.993	Positive charged surface: 274.692	Negative charged surface: 235.3	Volume: 270.375
Hydrophobic surface: 382.457	Hydrophilic surface: 127.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00724909
CHEMBRIDGE-ZINC02842822