MMsINC Database Search


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MMsINC code: MMs00696313

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CCCC(=O)Nc1cc(ccc1)C(OC)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H21NO4/c1-14-6-3-9-17(12-14)24-11-5-10-18(21)20-16-8-4-7-15(13-16)19(22)23-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1282 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.37103	SlogP: 3.57932	Reactive groups: 0

Topological Properties
Globularity: 0.0136239	Sterimol/B1: 2.51549	Sterimol/B2: 3.26457	Sterimol/B3: 3.40841
Sterimol/B4: 7.14734	Sterimol/L: 20.1749

Surface and Volume Properties
Accessible surface: 640.779	Positive charged surface: 430.255	Negative charged surface: 210.524	Volume: 323.125
Hydrophobic surface: 550.331	Hydrophilic surface: 90.448

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.