MMsINC Database Search


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MMsINC code: MMs01481257

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(CCOC(=O)CNC(=O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO5/c1-22-15-7-9-16(10-8-15)23-11-12-24-17(20)13-19-18(21)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4685 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.83428	SlogP: 2.0472	Reactive groups: 1

Topological Properties
Globularity: 0.0205186	Sterimol/B1: 2.48321	Sterimol/B2: 3.42107	Sterimol/B3: 4.23595
Sterimol/B4: 4.63502	Sterimol/L: 22.4095

Surface and Volume Properties
Accessible surface: 634.973	Positive charged surface: 414.883	Negative charged surface: 220.09	Volume: 312.25
Hydrophobic surface: 529.235	Hydrophilic surface: 105.738

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.