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MMsINC code: MMs02223965

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

OC(C(\N=C\c1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H15NO3/c18-15(13-9-5-2-6-10-13)14(16(19)20)17-11-12-7-3-1-4-8-12/h1-11,14-15,18H,(H,19,20)/p-1/b17-11+/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2276 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.30741	SlogP: 1.0531	Reactive groups: 0

Topological Properties
Globularity: 0.0848949	Sterimol/B1: 3.56071	Sterimol/B2: 3.9109	Sterimol/B3: 4.11835
Sterimol/B4: 4.88396	Sterimol/L: 16.4305

Surface and Volume Properties
Accessible surface: 517.669	Positive charged surface: 263.459	Negative charged surface: 254.211	Volume: 261.375
Hydrophobic surface: 407.868	Hydrophilic surface: 109.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02223964
NCID-ZINC01561861