MMsINC Database Search


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MMsINC code: MMs00845232

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(Nc1cc(ccc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9709 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -4.05864	SlogP: 1.61082	Reactive groups: 0

Topological Properties
Globularity: 0.0152484	Sterimol/B1: 2.16223	Sterimol/B2: 3.24445	Sterimol/B3: 3.44965
Sterimol/B4: 5.9817	Sterimol/L: 14.7727

Surface and Volume Properties
Accessible surface: 469.09	Positive charged surface: 236.899	Negative charged surface: 232.191	Volume: 241.5
Hydrophobic surface: 371.362	Hydrophilic surface: 97.728

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:

MMs00845231
CHEMDIV-ZINC00240452