MMsINC Database Search


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MMsINC code: MMs00072497

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(CC(=O)n1cc(c2c1cccc2)C(OC)=O)c1ccccc1C

InChI:

InChI=1/C19H17NO4/c1-13-7-3-6-10-17(13)24-12-18(21)20-11-15(19(22)23-2)14-8-4-5-9-16(14)20/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7687 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.34302	SlogP: 3.45552	Reactive groups: 0

Topological Properties
Globularity: 0.00709222	Sterimol/B1: 2.38164	Sterimol/B2: 2.51258	Sterimol/B3: 4.12088
Sterimol/B4: 8.57403	Sterimol/L: 15.6655

Surface and Volume Properties
Accessible surface: 586.311	Positive charged surface: 346.014	Negative charged surface: 233.889	Volume: 310
Hydrophobic surface: 504.076	Hydrophilic surface: 82.235

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.