MMsINC Database Search


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MMsINC code: MMs00637562

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-26-22(25)19-9-5-6-10-20(19)23-21(24)15-27-18-13-11-17(12-14-18)16-7-3-2-4-8-16/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)=123.776 kcal/mol

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

Topological Properties
Globularity: 0.014197	Sterimol/B1: 1.97395	Sterimol/B2: 2.27158	Sterimol/B3: 3.45584
Sterimol/B4: 8.88144	Sterimol/L: 20.2989

Surface and Volume Properties
Accessible surface: 655.496	Positive charged surface: 383.994	Negative charged surface: 259.754	Volume: 347.75
Hydrophobic surface: 580.302	Hydrophilic surface: 75.194

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.