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MMsINC code: MMs01114932

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1C)/C(=O)[O-]

InChI:

InChI=1/C17H15NO4/c1-11-4-2-3-5-14(11)16(20)18-15(17(21)22)10-12-6-8-13(19)9-7-12/h2-10,19H,1H3,(H,18,20)(H,21,22)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.396 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.23854	SlogP: 1.22142	Reactive groups: 0

Topological Properties
Globularity: 0.171938	Sterimol/B1: 2.50242	Sterimol/B2: 5.24148	Sterimol/B3: 5.48813
Sterimol/B4: 5.57687	Sterimol/L: 12.5719

Surface and Volume Properties
Accessible surface: 543.099	Positive charged surface: 272.562	Negative charged surface: 270.536	Volume: 279.5
Hydrophobic surface: 393.501	Hydrophilic surface: 149.598

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01114931
CHEMSTAR-ZINC04525244