MMsINC Database Search


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MMsINC code: MMs00137747

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

o1cccc1C(=O)NCC(OCc1ccc(cc1)C(OC(C)C)=O)=O

InChI:

InChI=1/C18H19NO6/c1-12(2)25-18(22)14-7-5-13(6-8-14)11-24-16(20)10-19-17(21)15-4-3-9-23-15/h3-9,12H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7382 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -4.4948	SlogP: 2.5844	Reactive groups: 1

Topological Properties
Globularity: 0.0292111	Sterimol/B1: 2.2429	Sterimol/B2: 3.76579	Sterimol/B3: 4.22647
Sterimol/B4: 5.23379	Sterimol/L: 22.6047

Surface and Volume Properties
Accessible surface: 659.505	Positive charged surface: 386.554	Negative charged surface: 272.95	Volume: 323.25
Hydrophobic surface: 474.282	Hydrophilic surface: 185.223

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.