MMsINC Database Search


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MMsINC code: MMs01584720

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

Oc1cc2c(cc1C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O)cccc2

InChI:

InChI=1/C22H19NO5/c1-13(24)15-8-5-9-18(10-15)23-21(26)14(2)28-22(27)19-11-16-6-3-4-7-17(16)12-20(19)25/h3-12,14,25H,1-2H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.602 kcal/mol

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

Topological Properties
Globularity: 0.0424207	Sterimol/B1: 2.11319	Sterimol/B2: 2.46613	Sterimol/B3: 4.85823
Sterimol/B4: 8.90254	Sterimol/L: 17.7821

Surface and Volume Properties
Accessible surface: 655.03	Positive charged surface: 360.991	Negative charged surface: 284.233	Volume: 352.5
Hydrophobic surface: 489.433	Hydrophilic surface: 165.597

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.