MMsINC Database Search


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MMsINC code: MMs02212646

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(c1cccc(CC(=O)[O-])c1N)c1ccccc1

InChI:

InChI=1/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.213 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.46989	SlogP: 0.79217	Reactive groups: 0

Topological Properties
Globularity: 0.13177	Sterimol/B1: 2.97881	Sterimol/B2: 3.78345	Sterimol/B3: 3.95591
Sterimol/B4: 5.83235	Sterimol/L: 12.559

Surface and Volume Properties
Accessible surface: 456.934	Positive charged surface: 230.98	Negative charged surface: 225.954	Volume: 238.625
Hydrophobic surface: 323.526	Hydrophilic surface: 133.408

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:

MMs02212645
NCID-ZINC00000909