MMsINC Database Search


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MMsINC code: MMs00079864

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H21NO4/c1-13(2)14-8-10-15(11-9-14)24-12-18(21)20-17-7-5-4-6-16(17)19(22)23-3/h4-11,13H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3909 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.31778	SlogP: 3.6141	Reactive groups: 0

Topological Properties
Globularity: 0.0239253	Sterimol/B1: 2.06255	Sterimol/B2: 4.80291	Sterimol/B3: 5.29517
Sterimol/B4: 5.68548	Sterimol/L: 18.0238

Surface and Volume Properties
Accessible surface: 621.097	Positive charged surface: 413.759	Negative charged surface: 207.338	Volume: 321.375
Hydrophobic surface: 507.771	Hydrophilic surface: 113.326

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.