MMsINC Database Search


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MMsINC code: MMs00714576

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(c1ccccc1C(=O)Nc1cc(ccc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-2-26-22(25)16-9-8-10-17(15-16)23-21(24)19-13-6-7-14-20(19)27-18-11-4-3-5-12-18/h3-15H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.522 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.84652	SlogP: 4.9079	Reactive groups: 0

Topological Properties
Globularity: 0.0411046	Sterimol/B1: 3.06813	Sterimol/B2: 3.27436	Sterimol/B3: 4.1912
Sterimol/B4: 8.28077	Sterimol/L: 16.9505

Surface and Volume Properties
Accessible surface: 660.196	Positive charged surface: 392.283	Negative charged surface: 267.913	Volume: 348.375
Hydrophobic surface: 563.593	Hydrophilic surface: 96.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.