MMsINC Database Search


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MMsINC code: MMs00699115

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)CNC(=O)Cc1ccccc1)CC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H19NO4/c24-20(19-11-10-17-8-4-5-9-18(17)13-19)15-27-22(26)14-23-21(25)12-16-6-2-1-3-7-16/h1-11,13H,12,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1536 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.97778	SlogP: 2.92457	Reactive groups: 1

Topological Properties
Globularity: 0.0156836	Sterimol/B1: 3.3478	Sterimol/B2: 3.61718	Sterimol/B3: 3.6183
Sterimol/B4: 4.92756	Sterimol/L: 23.4174

Surface and Volume Properties
Accessible surface: 662.725	Positive charged surface: 377.793	Negative charged surface: 275.257	Volume: 348.625
Hydrophobic surface: 534.892	Hydrophilic surface: 127.833

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.