MMsINC Database Search


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MMsINC code: MMs01600233

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O1CCOc2c1cc(cc2)C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C19H21NO6/c1-10-17(12(3)21)11(2)20-18(10)19(23)26-9-14(22)13-4-5-15-16(8-13)25-7-6-24-15/h4-5,8,12,20-21H,6-7,9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9629 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.28369	SlogP: 2.59124	Reactive groups: 0

Topological Properties
Globularity: 0.0149847	Sterimol/B1: 1.969	Sterimol/B2: 2.82741	Sterimol/B3: 3.53649
Sterimol/B4: 7.21281	Sterimol/L: 20.4939

Surface and Volume Properties
Accessible surface: 626.928	Positive charged surface: 423.542	Negative charged surface: 203.386	Volume: 334.25
Hydrophobic surface: 444.848	Hydrophilic surface: 182.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.