MMsINC Database Search


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MMsINC code: MMs01975489

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C18H19NO5/c1-12(18(21)23-3)24-16-8-4-13(5-9-16)17(20)19-14-6-10-15(22-2)11-7-14/h4-12H,1-3H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.353 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.19101	SlogP: 2.8878	Reactive groups: 0

Topological Properties
Globularity: 0.0248177	Sterimol/B1: 2.29387	Sterimol/B2: 2.41607	Sterimol/B3: 4.87579
Sterimol/B4: 5.84216	Sterimol/L: 21.2523

Surface and Volume Properties
Accessible surface: 600.942	Positive charged surface: 402.467	Negative charged surface: 198.476	Volume: 311.25
Hydrophobic surface: 484.625	Hydrophilic surface: 116.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.