MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03196446

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C16H15NO4/c1-9-3-4-11(7-10(9)2)15(19)17-14-6-5-12(18)8-13(14)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5526 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -4.17061	SlogP: 1.62484	Reactive groups: 0

Topological Properties
Globularity: 0.016722	Sterimol/B1: 2.54545	Sterimol/B2: 3.07085	Sterimol/B3: 3.84497
Sterimol/B4: 5.34563	Sterimol/L: 15.8663

Surface and Volume Properties
Accessible surface: 503.963	Positive charged surface: 265.091	Negative charged surface: 238.872	Volume: 267.25
Hydrophobic surface: 349.562	Hydrophilic surface: 154.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03196445
PUBCHEM-ZINC05065583