MMsINC Database Search


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MMsINC code: MMs02874163

Type: Ionized
Formula: C₁₆H₁₀NO₄-

SMILES:

O=C(Cc1cc(ccc1)-c1cc(N=C=O)ccc1)C(=O)[O-]

InChI:

InChI=1/C16H11NO4/c18-10-17-14-6-2-5-13(9-14)12-4-1-3-11(7-12)8-15(19)16(20)21/h1-7,9H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3684 kcal/mol

Physical Properties
Molecular Weight: 280.259 g/mol	logS: -4.36424	SlogP: 1.18237	Reactive groups: 1

Topological Properties
Globularity: 0.0652618	Sterimol/B1: 2.097	Sterimol/B2: 2.40277	Sterimol/B3: 4.12452
Sterimol/B4: 7.37503	Sterimol/L: 15.0807

Surface and Volume Properties
Accessible surface: 514.059	Positive charged surface: 249.176	Negative charged surface: 260.962	Volume: 258.375
Hydrophobic surface: 291.475	Hydrophilic surface: 222.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02874162
PUBCHEM-ZINC02127586