MMsINC Database Search


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MMsINC code: MMs02240222

Type: Ionized
Formula: C₁₃H₁₀NO₃-

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H11NO3/c1-9-8-12(15)14(7-6-13(16)17)11-5-3-2-4-10(9)11/h2-8H,1H3,(H,16,17)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0601 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -2.96846	SlogP: 0.7001	Reactive groups: 0

Topological Properties
Globularity: 0.00883711	Sterimol/B1: 2.37031	Sterimol/B2: 2.38366	Sterimol/B3: 2.90083
Sterimol/B4: 7.26401	Sterimol/L: 12.7998

Surface and Volume Properties
Accessible surface: 425.659	Positive charged surface: 197.233	Negative charged surface: 228.427	Volume: 214.625
Hydrophobic surface: 277.188	Hydrophilic surface: 148.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02240221
NCID-ZINC01583345