MMsINC Database Search


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MMsINC code: MMs02674121

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C15H14N2O3/c1-10-6-8-11(9-7-10)16-15(20)17-13-5-3-2-4-12(13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1984 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.95582	SlogP: 2.00252	Reactive groups: 0

Topological Properties
Globularity: 0.00276179	Sterimol/B1: 2.12852	Sterimol/B2: 2.52031	Sterimol/B3: 4.11829
Sterimol/B4: 5.27774	Sterimol/L: 16.466

Surface and Volume Properties
Accessible surface: 495.899	Positive charged surface: 259.106	Negative charged surface: 236.792	Volume: 253.375
Hydrophobic surface: 373.616	Hydrophilic surface: 122.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02674120
PUBCHEM-ZINC00397438