MMsINC Database Search


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MMsINC code: MMs01430870

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H19NO6/c1-2-25-18(23)15-7-9-16(10-8-15)20-17(22)12-26-19(24)14-5-3-13(11-21)4-6-14/h3-10,21H,2,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9125 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.243	SlogP: 2.4175	Reactive groups: 0

Topological Properties
Globularity: 0.0118845	Sterimol/B1: 2.5298	Sterimol/B2: 3.50756	Sterimol/B3: 3.74508
Sterimol/B4: 5.16743	Sterimol/L: 22.6253

Surface and Volume Properties
Accessible surface: 662.627	Positive charged surface: 423.217	Negative charged surface: 239.41	Volume: 332.625
Hydrophobic surface: 451.288	Hydrophilic surface: 211.339

Pharmacophoric Properties
Hydrogen bond donors: 2	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.