MMsINC Database Search


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MMsINC code: MMs02317665

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C(CCC(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C10H11NO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9194 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.4308	SlogP: -0.0184	Reactive groups: 0

Topological Properties
Globularity: 0.0132211	Sterimol/B1: 2.37598	Sterimol/B2: 2.38084	Sterimol/B3: 2.53859
Sterimol/B4: 5.21377	Sterimol/L: 14.0695

Surface and Volume Properties
Accessible surface: 392.688	Positive charged surface: 221.713	Negative charged surface: 170.975	Volume: 178
Hydrophobic surface: 200.417	Hydrophilic surface: 192.271

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:

MMs02317664
NCID-ZINC01684182