MMsINC Database Search


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MMsINC code: MMs01628118

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(C)c(NC(=O)c2ccc(cc2)C(OC)=O)cc1OC

InChI:

InChI=1/C18H19NO5/c1-11-9-15(22-2)16(23-3)10-14(11)19-17(20)12-5-7-13(8-6-12)18(21)24-4/h5-10H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.543 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.99783	SlogP: 3.05112	Reactive groups: 0

Topological Properties
Globularity: 0.0148621	Sterimol/B1: 2.12136	Sterimol/B2: 2.52793	Sterimol/B3: 3.11325
Sterimol/B4: 8.60189	Sterimol/L: 19.2939

Surface and Volume Properties
Accessible surface: 598.019	Positive charged surface: 434.698	Negative charged surface: 163.321	Volume: 310.625
Hydrophobic surface: 515.11	Hydrophilic surface: 82.909

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.