MMsINC Database Search


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MMsINC code: MMs01470135

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NCC=C

InChI:

InChI=1/C19H17NO4/c1-2-12-20-17(21)13-24-19(23)16-10-8-15(9-11-16)18(22)14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4329 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.50822	SlogP: 2.3766	Reactive groups: 0

Topological Properties
Globularity: 0.016141	Sterimol/B1: 2.42558	Sterimol/B2: 3.581	Sterimol/B3: 3.70309
Sterimol/B4: 6.54217	Sterimol/L: 20.7093

Surface and Volume Properties
Accessible surface: 613.498	Positive charged surface: 345.889	Negative charged surface: 267.609	Volume: 310.375
Hydrophobic surface: 427.214	Hydrophilic surface: 186.284

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.