MMsINC Database Search


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MMsINC code: MMs00274979

Type: Ionized
Formula: C₁₂H₁₀NO₄-

SMILES:

O=C1c2c(N(CC)C(=O)C1C(=O)[O-])cccc2

InChI:

InChI=1/C12H11NO4/c1-2-13-8-6-4-3-5-7(8)10(14)9(11(13)15)12(16)17/h3-6,9H,2H2,1H3,(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8695 kcal/mol

Physical Properties
Molecular Weight: 232.215 g/mol	logS: -2.27471	SlogP: -0.3981	Reactive groups: 0

Topological Properties
Globularity: 0.143936	Sterimol/B1: 2.7446	Sterimol/B2: 3.19391	Sterimol/B3: 3.46371
Sterimol/B4: 7.50548	Sterimol/L: 10.4312

Surface and Volume Properties
Accessible surface: 403.595	Positive charged surface: 201.415	Negative charged surface: 202.18	Volume: 207.125
Hydrophobic surface: 238.971	Hydrophilic surface: 164.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00274978
ASINEX-ZINC02566839