MMsINC Database Search


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MMsINC code: MMs01697154

Type: Ionized
Formula: C₂₀H₁₆NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(cc1OC)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4/c1-24-19-12-14(7-11-18(19)25-13-20(22)23)6-9-16-10-8-15-4-2-3-5-17(15)21-16/h2-12H,13H2,1H3,(H,22,23)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0455 kcal/mol

Physical Properties
Molecular Weight: 334.351 g/mol	logS: -4.73067	SlogP: 2.5425	Reactive groups: 0

Topological Properties
Globularity: 0.021769	Sterimol/B1: 2.23569	Sterimol/B2: 2.38228	Sterimol/B3: 3.9329
Sterimol/B4: 7.74237	Sterimol/L: 19.8121

Surface and Volume Properties
Accessible surface: 620.177	Positive charged surface: 354.462	Negative charged surface: 260.304	Volume: 321.125
Hydrophobic surface: 489.929	Hydrophilic surface: 130.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01697153
ENAMINE-ZINC06787259