MMsINC Database Search


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MMsINC code: MMs00866848

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C16H15NO3/c1-10-3-4-13(9-11(10)2)15(18)17-14-7-5-12(6-8-14)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0933 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.53256	SlogP: 1.91924	Reactive groups: 0

Topological Properties
Globularity: 0.022114	Sterimol/B1: 2.60131	Sterimol/B2: 2.89524	Sterimol/B3: 3.15292
Sterimol/B4: 5.27207	Sterimol/L: 16.7147

Surface and Volume Properties
Accessible surface: 510.053	Positive charged surface: 256.977	Negative charged surface: 253.076	Volume: 261.875
Hydrophobic surface: 381.434	Hydrophilic surface: 128.619

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

MMs00866847
CHEMDIV-ZINC01507820