MMsINC Database Search


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MMsINC code: MMs02321636

Type: Ionized
Formula: C₁₇H₁₀NO₃-

SMILES:

Oc1cc2c(cc1C(=O)[O-])ccc1c3c([nH]c12)cccc3

InChI:

InChI=1/C17H11NO3/c19-15-8-12-9(7-13(15)17(20)21)5-6-11-10-3-1-2-4-14(10)18-16(11)12/h1-8,18-19H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.456 kcal/mol

Physical Properties
Molecular Weight: 276.271 g/mol	logS: -5.26724	SlogP: 2.5434	Reactive groups: 0

Topological Properties
Globularity: 9.93418e-09	Sterimol/B1: 2.09736	Sterimol/B2: 2.09751	Sterimol/B3: 4.28852
Sterimol/B4: 4.66253	Sterimol/L: 15.1372

Surface and Volume Properties
Accessible surface: 466.48	Positive charged surface: 203.227	Negative charged surface: 243.311	Volume: 250.125
Hydrophobic surface: 333.675	Hydrophilic surface: 132.805

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

MMs02321635
NCID-ZINC01689062