MMsINC Database Search


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MMsINC code: MMs02546721

Type: Ionized
Formula: C₂₀H₁₈NO₃-

SMILES:

O(CC(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H19NO3/c1-13(2)12-24-15-9-7-14(8-10-15)19-11-17(20(22)23)16-5-3-4-6-18(16)21-19/h3-11,13H,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)=75.3422 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -5.37958	SlogP: 3.3001	Reactive groups: 0

Topological Properties
Globularity: 0.0225681	Sterimol/B1: 2.52874	Sterimol/B2: 4.08397	Sterimol/B3: 4.71221
Sterimol/B4: 5.12632	Sterimol/L: 18.9643

Surface and Volume Properties
Accessible surface: 592.325	Positive charged surface: 331.555	Negative charged surface: 250.648	Volume: 315.625
Hydrophobic surface: 451.961	Hydrophilic surface: 140.364

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:

MMs02546720
OAKWOOD-ZINC02576187