MMsINC Database Search


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MMsINC code: MMs01628619

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)COC(=O)Cc1c2cc(C)c(cc2oc1)C

InChI:

InChI=1/C22H19NO6/c1-12-5-16-15(9-27-20(16)6-13(12)2)8-22(26)29-10-18(24)14-3-4-19-17(7-14)23-21(25)11-28-19/h3-7,9H,8,10-11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.571 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -6.72181	SlogP: 3.34911	Reactive groups: 1

Topological Properties
Globularity: 0.0451341	Sterimol/B1: 2.23077	Sterimol/B2: 2.40762	Sterimol/B3: 5.18806
Sterimol/B4: 7.76221	Sterimol/L: 21.1826

Surface and Volume Properties
Accessible surface: 667.791	Positive charged surface: 397.477	Negative charged surface: 266.651	Volume: 358.875
Hydrophobic surface: 497.525	Hydrophilic surface: 170.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.