MMsINC Database Search


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MMsINC code: MMs01518341

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C19H21NO4/c1-10-6-7-15(8-11(10)2)19(23)24-9-16(22)18-12(3)17(14(5)21)13(4)20-18/h6-8,20H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6225 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.19597	SlogP: 3.49068	Reactive groups: 0

Topological Properties
Globularity: 0.0140544	Sterimol/B1: 3.02667	Sterimol/B2: 3.20763	Sterimol/B3: 3.22333
Sterimol/B4: 6.09834	Sterimol/L: 19.0764

Surface and Volume Properties
Accessible surface: 614.626	Positive charged surface: 363.161	Negative charged surface: 251.465	Volume: 326
Hydrophobic surface: 487.78	Hydrophilic surface: 126.846

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.