MMsINC Database Search


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MMsINC code: MMs00341820

Type: Ionized
Formula: C₂₀H₁₈NO₃-

SMILES:

O=C(CC(C(=O)[O-])c1c2c([nH]c1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO3/c1-12-7-9-14(10-8-12)18(22)11-16(20(23)24)19-13(2)21-17-6-4-3-5-15(17)19/h3-10,16,21H,11H2,1-2H3,(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0893 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -4.60914	SlogP: 2.89124	Reactive groups: 0

Topological Properties
Globularity: 0.0723076	Sterimol/B1: 2.91618	Sterimol/B2: 4.76121	Sterimol/B3: 4.95476
Sterimol/B4: 5.61129	Sterimol/L: 17.2622

Surface and Volume Properties
Accessible surface: 573.499	Positive charged surface: 300.359	Negative charged surface: 269.084	Volume: 315.5
Hydrophobic surface: 455.556	Hydrophilic surface: 117.943

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:

MMs00341819
ASINEX-ZINC04488161