MMsINC Database Search


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MMsINC code: MMs02276403

Type: Neutral
Formula: C₁₉H₁₃NO₆

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)C(=O)Nc2cc(ccc2)C(=O)C)C1=O

InChI:

InChI=1/C19H13NO6/c1-10(21)11-5-4-6-12(9-11)20-18(24)17(23)15-16(22)13-7-2-3-8-14(13)26-19(15)25/h2-9,22H,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.993 kcal/mol

Physical Properties
Molecular Weight: 351.314 g/mol	logS: -5.09472	SlogP: 2.2851	Reactive groups: 1

Topological Properties
Globularity: 0.031301	Sterimol/B1: 2.48992	Sterimol/B2: 2.59516	Sterimol/B3: 4.57436
Sterimol/B4: 7.2087	Sterimol/L: 17.0529

Surface and Volume Properties
Accessible surface: 580.637	Positive charged surface: 296.766	Negative charged surface: 283.871	Volume: 307.375
Hydrophobic surface: 382.338	Hydrophilic surface: 198.299

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.