MMsINC Database Search


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MMsINC code: MMs03391813

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

Oc1ccc(cc1)C1N(CC(O)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C20H19NO5/c1-12(22)11-21-17(13-7-9-15(23)10-8-13)16(19(25)20(21)26)18(24)14-5-3-2-4-6-14/h2-10,12,16-17,22-23H,11H2,1H3/t12-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.81 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.52366	SlogP: 1.82	Reactive groups: 0

Topological Properties
Globularity: 0.177499	Sterimol/B1: 3.73626	Sterimol/B2: 4.08756	Sterimol/B3: 5.15033
Sterimol/B4: 6.5571	Sterimol/L: 14.4311

Surface and Volume Properties
Accessible surface: 536.375	Positive charged surface: 332.366	Negative charged surface: 204.01	Volume: 324.25
Hydrophobic surface: 349.794	Hydrophilic surface: 186.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.