MMsINC Database Search


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MMsINC code: MMs02307545

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O=C(Nc1ccccc1C=C)\C=C/C(=O)[O-]

InChI:

InChI=1/C12H11NO3/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16/h2-8H,1H2,(H,13,14)(H,15,16)/p-1/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9312 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -3.13232	SlogP: 0.5742	Reactive groups: 0

Topological Properties
Globularity: 0.0233328	Sterimol/B1: 2.30691	Sterimol/B2: 2.4368	Sterimol/B3: 3.10735
Sterimol/B4: 7.48658	Sterimol/L: 12.4677

Surface and Volume Properties
Accessible surface: 419.418	Positive charged surface: 212.824	Negative charged surface: 206.594	Volume: 205.25
Hydrophobic surface: 263.176	Hydrophilic surface: 156.242

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:

MMs02307543
NCID-ZINC01671524