MMsINC Database Search


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MMsINC code: MMs02708456

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O(CC)c1ccc(cc1)\C=N\c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-2-20-15-8-6-12(7-9-15)11-17-14-5-3-4-13(10-14)16(18)19/h3-11H,2H2,1H3,(H,18,19)/p-1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3443 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.91706	SlogP: 2.1994	Reactive groups: 0

Topological Properties
Globularity: 0.0370712	Sterimol/B1: 2.9277	Sterimol/B2: 3.61695	Sterimol/B3: 4.11148
Sterimol/B4: 4.50892	Sterimol/L: 18.0389

Surface and Volume Properties
Accessible surface: 536.4	Positive charged surface: 302.515	Negative charged surface: 233.884	Volume: 262.25
Hydrophobic surface: 402.754	Hydrophilic surface: 133.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02708455
PUBCHEM-ZINC00576394