MMsINC Database Search


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MMsINC code: MMs01393439

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2c(cccc2)C(=O)C=C1C(=O)Nc1ccc(cc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2051 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.88899	SlogP: 2.79832	Reactive groups: 1

Topological Properties
Globularity: 0.0139555	Sterimol/B1: 2.331	Sterimol/B2: 3.16928	Sterimol/B3: 4.27975
Sterimol/B4: 4.71165	Sterimol/L: 17.0911

Surface and Volume Properties
Accessible surface: 527.979	Positive charged surface: 298.196	Negative charged surface: 229.783	Volume: 270.875
Hydrophobic surface: 400.549	Hydrophilic surface: 127.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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.