MMsINC Database Search


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MMsINC code: MMs00637291

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(OC)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-26-22(25)18-8-5-9-19(14-18)23-21(24)15-27-20-12-10-17(11-13-20)16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.151 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.2398	SlogP: 4.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0104484	Sterimol/B1: 2.19579	Sterimol/B2: 2.50659	Sterimol/B3: 3.38597
Sterimol/B4: 7.81331	Sterimol/L: 22.1958

Surface and Volume Properties
Accessible surface: 651.526	Positive charged surface: 381.617	Negative charged surface: 259.673	Volume: 350.375
Hydrophobic surface: 556.451	Hydrophilic surface: 95.075

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.