MMsINC Database Search


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MMsINC code: MMs01975490

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C18H19NO5/c1-3-23-17(20)12-24-16-8-4-13(5-9-16)18(21)19-14-6-10-15(22-2)11-7-14/h4-11H,3,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2567 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.19101	SlogP: 2.8894	Reactive groups: 1

Topological Properties
Globularity: 0.0085488	Sterimol/B1: 2.24081	Sterimol/B2: 2.5504	Sterimol/B3: 3.00368
Sterimol/B4: 6.5657	Sterimol/L: 22.7143

Surface and Volume Properties
Accessible surface: 627.168	Positive charged surface: 409.238	Negative charged surface: 217.93	Volume: 314.375
Hydrophobic surface: 504.164	Hydrophilic surface: 123.004

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.