MMsINC Database Search


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MMsINC code: MMs03361931

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2c(N=C(CC(=O)c3ccc(OC)cc3)C1=O)cccc2

InChI:

InChI=1/C17H13NO4/c1-21-12-8-6-11(7-9-12)15(19)10-14-17(20)22-16-5-3-2-4-13(16)18-14/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.159 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.77881	SlogP: 2.9597	Reactive groups: 0

Topological Properties
Globularity: 0.00614232	Sterimol/B1: 2.34946	Sterimol/B2: 2.44376	Sterimol/B3: 4.6139
Sterimol/B4: 4.65485	Sterimol/L: 18.256

Surface and Volume Properties
Accessible surface: 527.416	Positive charged surface: 316.445	Negative charged surface: 210.971	Volume: 269.875
Hydrophobic surface: 421.301	Hydrophilic surface: 106.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.