MMsINC Database Search


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MMsINC code: MMs01526743

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

O1c2c(cccc2)/C(=N\CC(=O)[O-])/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C18H15NO4/c1-22-13-8-6-12(7-9-13)17-10-15(19-11-18(20)21)14-4-2-3-5-16(14)23-17/h2-10H,11H2,1H3,(H,20,21)/p-1/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6114 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -4.94993	SlogP: 1.6677	Reactive groups: 0

Topological Properties
Globularity: 0.0481104	Sterimol/B1: 2.6664	Sterimol/B2: 4.12042	Sterimol/B3: 5.30481
Sterimol/B4: 5.85112	Sterimol/L: 16.3739

Surface and Volume Properties
Accessible surface: 559.089	Positive charged surface: 325.255	Negative charged surface: 233.834	Volume: 290.75
Hydrophobic surface: 453.862	Hydrophilic surface: 105.227

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

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Parent related molecule:

MMs01526742
ENAMINE-ZINC03884675