MMsINC Database Search


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MMsINC code: MMs01404993

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H21NO6/c1-5-25-19(23)16-11(2)17(20-12(16)3)15(21)10-26-14-8-6-13(7-9-14)18(22)24-4/h6-9,20H,5,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2475 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.69518	SlogP: 2.85654	Reactive groups: 0

Topological Properties
Globularity: 0.0209025	Sterimol/B1: 2.07126	Sterimol/B2: 4.55712	Sterimol/B3: 5.02132
Sterimol/B4: 5.13245	Sterimol/L: 21.6136

Surface and Volume Properties
Accessible surface: 666.629	Positive charged surface: 431.117	Negative charged surface: 235.512	Volume: 338.875
Hydrophobic surface: 507.198	Hydrophilic surface: 159.431

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.