MMsINC Database Search


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MMsINC code: MMs01462647

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O(C)c1cc(ccc1OC)C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C19H19NO7/c1-24-15-9-8-12(10-16(15)25-2)18(22)27-11-17(21)20-14-7-5-4-6-13(14)19(23)26-3/h4-10H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.767 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -4.24553	SlogP: 2.2859	Reactive groups: 0

Topological Properties
Globularity: 0.0182675	Sterimol/B1: 2.46362	Sterimol/B2: 3.04253	Sterimol/B3: 3.79153
Sterimol/B4: 7.42431	Sterimol/L: 19.09

Surface and Volume Properties
Accessible surface: 657.013	Positive charged surface: 474.789	Negative charged surface: 182.224	Volume: 339.5
Hydrophobic surface: 536.667	Hydrophilic surface: 120.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.