MMsINC Database Search


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MMsINC code: MMs00344995

Type: Ionized
Formula: C₁₃H₁₂NO₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)CC(C1)c1ccccc1

InChI:

InChI=1/C13H13NO4/c15-11-6-10(9-4-2-1-3-5-9)7-12(16)14(11)8-13(17)18/h1-5,10H,6-8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6268 kcal/mol

Physical Properties
Molecular Weight: 246.242 g/mol	logS: -1.91733	SlogP: -0.3309	Reactive groups: 0

Topological Properties
Globularity: 0.1089	Sterimol/B1: 3.66161	Sterimol/B2: 3.73202	Sterimol/B3: 4.06716
Sterimol/B4: 4.07419	Sterimol/L: 14.533

Surface and Volume Properties
Accessible surface: 445.195	Positive charged surface: 228.813	Negative charged surface: 216.382	Volume: 225.75
Hydrophobic surface: 289.209	Hydrophilic surface: 155.986

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00344994
ASINEX-ZINC04503928