MMsINC Database Search


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MMsINC code: MMs00840371

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1C=C(c2c(cccc2)C1=O)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C17H13NO4/c1-21-12-6-4-5-11(9-12)18-16(19)15-10-22-17(20)14-8-3-2-7-13(14)15/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.43 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.53819	SlogP: 2.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0191898	Sterimol/B1: 2.22409	Sterimol/B2: 3.52556	Sterimol/B3: 4.15309
Sterimol/B4: 5.11147	Sterimol/L: 16.5742

Surface and Volume Properties
Accessible surface: 515.588	Positive charged surface: 290.399	Negative charged surface: 225.19	Volume: 270
Hydrophobic surface: 411.961	Hydrophilic surface: 103.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.