MMsINC Database Search


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MMsINC code: MMs00865491

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1c2cc(O)ccc2C=C(NC(=O)c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C17H13NO5/c1-22-13-6-3-10(4-7-13)16(20)18-14-8-11-2-5-12(19)9-15(11)23-17(14)21/h2-9,19H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.256 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -4.46545	SlogP: 2.0907	Reactive groups: 0

Topological Properties
Globularity: 0.0233015	Sterimol/B1: 2.94397	Sterimol/B2: 3.26483	Sterimol/B3: 3.27226
Sterimol/B4: 5.04401	Sterimol/L: 18.9319

Surface and Volume Properties
Accessible surface: 536.802	Positive charged surface: 316.16	Negative charged surface: 220.642	Volume: 277.625
Hydrophobic surface: 383.014	Hydrophilic surface: 153.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.