MMsINC Database Search


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MMsINC code: MMs00696140

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1C(OC)=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2375 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.05758	SlogP: 3.57932	Reactive groups: 0

Topological Properties
Globularity: 0.0165336	Sterimol/B1: 2.57216	Sterimol/B2: 3.57644	Sterimol/B3: 3.71433
Sterimol/B4: 7.12678	Sterimol/L: 18.4511

Surface and Volume Properties
Accessible surface: 628.586	Positive charged surface: 422.04	Negative charged surface: 206.546	Volume: 325.125
Hydrophobic surface: 564.37	Hydrophilic surface: 64.216

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.