MMsINC Database Search


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MMsINC code: MMs00648798

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1cc(OC)ccc1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.907 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.99323	SlogP: 4.47512	Reactive groups: 0

Topological Properties
Globularity: 0.0277229	Sterimol/B1: 3.3763	Sterimol/B2: 3.82345	Sterimol/B3: 4.14518
Sterimol/B4: 4.59105	Sterimol/L: 22.6396

Surface and Volume Properties
Accessible surface: 660.696	Positive charged surface: 394.078	Negative charged surface: 266.618	Volume: 348
Hydrophobic surface: 581.536	Hydrophilic surface: 79.16

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.