MMsINC Database Search


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MMsINC code: MMs00630370

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

O=C1c2c(n3c(C=C(C=C3)C)c2C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C19H13NO4/c1-10-7-8-20-13(9-10)14(19(23)24-2)15-16(20)18(22)12-6-4-3-5-11(12)17(15)21/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5447 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -4.14099	SlogP: 2.9377	Reactive groups: 0

Topological Properties
Globularity: 0.0169535	Sterimol/B1: 2.982	Sterimol/B2: 3.18701	Sterimol/B3: 3.44128
Sterimol/B4: 8.16774	Sterimol/L: 15.0077

Surface and Volume Properties
Accessible surface: 531.495	Positive charged surface: 291.033	Negative charged surface: 240.462	Volume: 291.125
Hydrophobic surface: 428.016	Hydrophilic surface: 103.479

Pharmacophoric Properties
Hydrogen bond donors: 0	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.