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MMsINC code: MMs00042131

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H13NO3/c1-21-12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0923 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -4.64883	SlogP: 2.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0179184	Sterimol/B1: 2.55855	Sterimol/B2: 3.13062	Sterimol/B3: 4.50666
Sterimol/B4: 5.61006	Sterimol/L: 16.5

Surface and Volume Properties
Accessible surface: 499.13	Positive charged surface: 271.369	Negative charged surface: 217.468	Volume: 263.125
Hydrophobic surface: 390.158	Hydrophilic surface: 108.972

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:

MMs00042130
APOLLO-ZINC00039344