MMsINC Database Search


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MMsINC code: MMs00122538

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O=C(CC(C(=O)[O-])c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C18H15NO3/c20-17(12-6-2-1-3-7-12)10-14(18(21)22)15-11-19-16-9-5-4-8-13(15)16/h1-9,11,14,19H,10H2,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8183 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -3.82183	SlogP: 2.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0648557	Sterimol/B1: 2.68413	Sterimol/B2: 3.65887	Sterimol/B3: 4.51702
Sterimol/B4: 4.94031	Sterimol/L: 16.5222

Surface and Volume Properties
Accessible surface: 525.356	Positive charged surface: 259.359	Negative charged surface: 261.748	Volume: 279.625
Hydrophobic surface: 383.924	Hydrophilic surface: 141.432

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

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:

MMs00122537
ASINEX-ZINC00350707