MMsINC Database Search


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MMsINC code: MMs00118454

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

O1c2c(cccc2)C(O)=C(c2c3c(n(c2)C(=O)C)cccc3)C1=O

InChI:

InChI=1/C19H13NO4/c1-11(21)20-10-14(12-6-2-4-8-15(12)20)17-18(22)13-7-3-5-9-16(13)24-19(17)23/h2-10,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.788 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -4.80115	SlogP: 3.6467	Reactive groups: 0

Topological Properties
Globularity: 0.0928446	Sterimol/B1: 2.05103	Sterimol/B2: 3.9205	Sterimol/B3: 4.05547
Sterimol/B4: 8.99887	Sterimol/L: 14.9827

Surface and Volume Properties
Accessible surface: 528.937	Positive charged surface: 276.529	Negative charged surface: 249.588	Volume: 291.125
Hydrophobic surface: 403.882	Hydrophilic surface: 125.055

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.