MMsINC Database Search


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MMsINC code: MMs02205400

Type: Ionized
Formula: C₁₅H₁₁N₂O₄-

SMILES:

O=C1N(C)C(=O)c2c3c1ccc(NCC(=O)[O-])c3ccc2

InChI:

InChI=1/C15H12N2O4/c1-17-14(20)9-4-2-3-8-11(16-7-12(18)19)6-5-10(13(8)9)15(17)21/h2-6,16H,7H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.615 kcal/mol

Physical Properties
Molecular Weight: 283.263 g/mol	logS: -3.86536	SlogP: 0.2274	Reactive groups: 0

Topological Properties
Globularity: 0.00902908	Sterimol/B1: 2.38093	Sterimol/B2: 2.38122	Sterimol/B3: 3.63093
Sterimol/B4: 6.53193	Sterimol/L: 15.3208

Surface and Volume Properties
Accessible surface: 468.051	Positive charged surface: 256.275	Negative charged surface: 200.704	Volume: 250.625
Hydrophobic surface: 299.048	Hydrophilic surface: 169.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02205399
NANOSIN-ZINC04257496