MMsINC Database Search


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MMsINC code: MMs02126615

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

OC(CNC(=O)c1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H15NO4/c18-14(11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)16(20)21/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3691 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.32622	SlogP: 0.609	Reactive groups: 0

Topological Properties
Globularity: 0.055811	Sterimol/B1: 3.38489	Sterimol/B2: 3.47112	Sterimol/B3: 4.21608
Sterimol/B4: 4.54777	Sterimol/L: 16.6101

Surface and Volume Properties
Accessible surface: 510.004	Positive charged surface: 267.09	Negative charged surface: 242.914	Volume: 264.125
Hydrophobic surface: 385.198	Hydrophilic surface: 124.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02126614
MAYBRIDGE-ZINC00042675