MMsINC Database Search


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MMsINC code: MMs01473192

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

Oc1cc(ccc1C(OCC(=O)Nc1ccccc1C(OC)=O)=O)C

InChI:

InChI=1/C18H17NO6/c1-11-7-8-13(15(20)9-11)18(23)25-10-16(21)19-14-6-4-3-5-12(14)17(22)24-2/h3-9,20H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.165 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.25674	SlogP: 2.28272	Reactive groups: 0

Topological Properties
Globularity: 0.0158224	Sterimol/B1: 2.39432	Sterimol/B2: 3.68895	Sterimol/B3: 4.77036
Sterimol/B4: 5.58635	Sterimol/L: 18.8486

Surface and Volume Properties
Accessible surface: 611.412	Positive charged surface: 396.866	Negative charged surface: 214.546	Volume: 313.875
Hydrophobic surface: 470.275	Hydrophilic surface: 141.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.