MMsINC Database Search


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MMsINC code: MMs00103598

Type: Ionized
Formula: C₁₄H₁₂NO₄-

SMILES:

O=C1N(C(=O)\C=C\c2ccccc2)C(CC1)C(=O)[O-]

InChI:

InChI=1/C14H13NO4/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(18)19)7-9-13(15)17/h1-6,8,11H,7,9H2,(H,18,19)/p-1/b8-6+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4808 kcal/mol

Physical Properties
Molecular Weight: 258.253 g/mol	logS: -2.80697	SlogP: -0.0327	Reactive groups: 0

Topological Properties
Globularity: 0.0347171	Sterimol/B1: 3.19052	Sterimol/B2: 3.25658	Sterimol/B3: 3.48272
Sterimol/B4: 4.99775	Sterimol/L: 14.7183

Surface and Volume Properties
Accessible surface: 475.339	Positive charged surface: 241.113	Negative charged surface: 234.226	Volume: 238.75
Hydrophobic surface: 330.859	Hydrophilic surface: 144.48

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:

MMs00103597
ASINEX-ZINC00267675