MMsINC Database Search


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MMsINC code: MMs01584717

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

Oc1cc2c(cc1C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O)cccc2

InChI:

InChI=1/C22H19NO5/c1-13(24)15-7-9-18(10-8-15)23-21(26)14(2)28-22(27)19-11-16-5-3-4-6-17(16)12-20(19)25/h3-12,14,25H,1-2H3,(H,23,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.326 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.91845	SlogP: 3.932	Reactive groups: 0

Topological Properties
Globularity: 0.032093	Sterimol/B1: 2.119	Sterimol/B2: 2.20859	Sterimol/B3: 4.96591
Sterimol/B4: 8.3609	Sterimol/L: 19.2619

Surface and Volume Properties
Accessible surface: 658.809	Positive charged surface: 363.761	Negative charged surface: 284.666	Volume: 354
Hydrophobic surface: 492.578	Hydrophilic surface: 166.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.