MMsINC Database Search


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MMsINC code: MMs01413919

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1ccc(cc1)\C=C\C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C20H19NO6/c1-25-15-10-7-14(8-11-15)9-12-19(23)27-13-18(22)21-17-6-4-3-5-16(17)20(24)26-2/h3-12H,13H2,1-2H3,(H,21,22)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.563 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.70097	SlogP: 2.6769	Reactive groups: 0

Topological Properties
Globularity: 0.0128957	Sterimol/B1: 2.47515	Sterimol/B2: 3.82314	Sterimol/B3: 4.03174
Sterimol/B4: 6.23325	Sterimol/L: 21.6792

Surface and Volume Properties
Accessible surface: 678.491	Positive charged surface: 441.672	Negative charged surface: 236.819	Volume: 343.875
Hydrophobic surface: 555.672	Hydrophilic surface: 122.819

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.