MMsINC Database Search


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MMsINC code: MMs01492892

Type: Neutral
Formula: C₁₈H₁₉NO₇

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C18H19NO7/c1-24-15-6-3-11(7-16(15)25-2)9-19-17(22)10-26-18(23)13-5-4-12(20)8-14(13)21/h3-8,20-21H,9-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4457 kcal/mol

Physical Properties
Molecular Weight: 361.35 g/mol	logS: -3.08394	SlogP: 1.8546	Reactive groups: 0

Topological Properties
Globularity: 0.051662	Sterimol/B1: 2.16394	Sterimol/B2: 3.73615	Sterimol/B3: 4.63924
Sterimol/B4: 7.31398	Sterimol/L: 20.992

Surface and Volume Properties
Accessible surface: 654.983	Positive charged surface: 463.918	Negative charged surface: 191.065	Volume: 329.375
Hydrophobic surface: 454.717	Hydrophilic surface: 200.266

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.