MMsINC Database Search


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MMsINC code: MMs01442289

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C22H19NO4/c1-14(24)16-10-12-18(13-11-16)23-21(25)15(2)27-22(26)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,1-2H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.001 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.2804	SlogP: 4.2264	Reactive groups: 0

Topological Properties
Globularity: 0.0343391	Sterimol/B1: 2.24754	Sterimol/B2: 2.48239	Sterimol/B3: 4.8289
Sterimol/B4: 7.44788	Sterimol/L: 19.9682

Surface and Volume Properties
Accessible surface: 641.899	Positive charged surface: 346.899	Negative charged surface: 284.063	Volume: 345.125
Hydrophobic surface: 520.405	Hydrophilic surface: 121.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.