MMsINC Database Search


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MMsINC code: MMs01584471

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

Oc1ccccc1C(OCC(=O)NCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C18H17NO6/c1-24-17(22)13-8-6-12(7-9-13)10-19-16(21)11-25-18(23)14-4-2-3-5-15(14)20/h2-9,20H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5117 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.72686	SlogP: 1.9184	Reactive groups: 0

Topological Properties
Globularity: 0.0249362	Sterimol/B1: 3.10836	Sterimol/B2: 3.21297	Sterimol/B3: 4.28274
Sterimol/B4: 5.14396	Sterimol/L: 21.6535

Surface and Volume Properties
Accessible surface: 626.362	Positive charged surface: 403.055	Negative charged surface: 223.307	Volume: 314.625
Hydrophobic surface: 454.769	Hydrophilic surface: 171.593

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.