MMsINC Database Search


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MMsINC code: MMs00709406

Type: Ionized
Formula: C₁₃H₁₀NO₃-

SMILES:

O=C(NCC(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H11NO3/c15-12(16)8-14-13(17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1974 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -3.66518	SlogP: 0.3195	Reactive groups: 0

Topological Properties
Globularity: 0.0473375	Sterimol/B1: 3.06507	Sterimol/B2: 3.39065	Sterimol/B3: 3.75414
Sterimol/B4: 6.52551	Sterimol/L: 13.8591

Surface and Volume Properties
Accessible surface: 437.868	Positive charged surface: 214.005	Negative charged surface: 213.606	Volume: 211.625
Hydrophobic surface: 304.74	Hydrophilic surface: 133.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00709405
CHEMBRIDGE-ZINC02454766