MMsINC Database Search


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MMsINC code: MMs00692163

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)cccc2

InChI:

InChI=1/C22H19NO6/c1-27-19-12-14-7-5-4-6-13(14)11-18(19)20(24)23-17-9-15(21(25)28-2)8-16(10-17)22(26)29-3/h4-12H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.779 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -6.04659	SlogP: 3.6739	Reactive groups: 0

Topological Properties
Globularity: 0.0346766	Sterimol/B1: 2.27348	Sterimol/B2: 2.67413	Sterimol/B3: 4.97302
Sterimol/B4: 9.05699	Sterimol/L: 18.7326

Surface and Volume Properties
Accessible surface: 682.407	Positive charged surface: 465.697	Negative charged surface: 205.322	Volume: 364.5
Hydrophobic surface: 565.99	Hydrophilic surface: 116.417

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.