MMsINC Database Search


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MMsINC code: MMs00162900

Type: Ionized
Formula: C₁₅H₁₄NO₄-

SMILES:

o1c(ccc1C)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H15NO4/c1-10-7-8-13(20-10)14(17)16-12(15(18)19)9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H,16,17)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7546 kcal/mol

Physical Properties
Molecular Weight: 272.28 g/mol	logS: -3.68163	SlogP: 0.67899	Reactive groups: 0

Topological Properties
Globularity: 0.13691	Sterimol/B1: 2.59806	Sterimol/B2: 4.66143	Sterimol/B3: 5.11161
Sterimol/B4: 5.97838	Sterimol/L: 13.4339

Surface and Volume Properties
Accessible surface: 509.297	Positive charged surface: 270.994	Negative charged surface: 238.303	Volume: 260.375
Hydrophobic surface: 390.052	Hydrophilic surface: 119.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00162899
ASINEX-ZINC00784166