MMsINC Database Search


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MMsINC code: MMs01552156

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H19NO5/c1-3-13-4-6-15(7-5-13)19(23)25-12-17(21)20-16-10-8-14(9-11-16)18(22)24-2/h4-11H,3,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9959 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -5.13391	SlogP: 2.83107	Reactive groups: 0

Topological Properties
Globularity: 0.0165799	Sterimol/B1: 2.11116	Sterimol/B2: 3.28436	Sterimol/B3: 3.7922
Sterimol/B4: 6.5411	Sterimol/L: 20.7859

Surface and Volume Properties
Accessible surface: 635.964	Positive charged surface: 409.109	Negative charged surface: 226.855	Volume: 325.875
Hydrophobic surface: 490.159	Hydrophilic surface: 145.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.