MMsINC Database Search


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MMsINC code: MMs01584718

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.259 kcal/mol

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

Topological Properties
Globularity: 0.0345522	Sterimol/B1: 2.11959	Sterimol/B2: 2.43271	Sterimol/B3: 4.82801
Sterimol/B4: 8.53759	Sterimol/L: 19.2865

Surface and Volume Properties
Accessible surface: 652.423	Positive charged surface: 362.918	Negative charged surface: 279.331	Volume: 353.125
Hydrophobic surface: 485.885	Hydrophilic surface: 166.538

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.