MMsINC Database Search


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MMsINC code: MMs00874922

Type: Ionized
Formula: C₂₀H₁₈NO₃-

SMILES:

O(CCC)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C20H19NO3/c1-3-12-24-15-10-8-14(9-11-15)19-13(2)18(20(22)23)16-6-4-5-7-17(16)21-19/h4-11H,3,12H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0007 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -5.33828	SlogP: 3.36252	Reactive groups: 0

Topological Properties
Globularity: 0.0387175	Sterimol/B1: 2.48641	Sterimol/B2: 4.48768	Sterimol/B3: 4.95024
Sterimol/B4: 5.08125	Sterimol/L: 18.8141

Surface and Volume Properties
Accessible surface: 593.009	Positive charged surface: 337.111	Negative charged surface: 248.865	Volume: 316
Hydrophobic surface: 478.252	Hydrophilic surface: 114.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00874921
CHEMDIV-ZINC02389245