MMsINC Database Search


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MMsINC code: MMs00801070

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)\C=C\c1ccccc1)/C(=O)[O-]

InChI:

InChI=1/C19H17NO4/c1-24-16-10-7-15(8-11-16)13-17(19(22)23)20-18(21)12-9-14-5-3-2-4-6-14/h2-13H,1H3,(H,20,21)(H,22,23)/p-1/b12-9+,17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6767 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.68277	SlogP: 1.6156	Reactive groups: 0

Topological Properties
Globularity: 0.017727	Sterimol/B1: 2.5682	Sterimol/B2: 3.74688	Sterimol/B3: 4.42103
Sterimol/B4: 4.53292	Sterimol/L: 21.1199

Surface and Volume Properties
Accessible surface: 602.899	Positive charged surface: 331.511	Negative charged surface: 271.388	Volume: 311
Hydrophobic surface: 480.246	Hydrophilic surface: 122.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00801069
CHEMBRIDGE-ZINC04844711