MMsINC Database Search


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MMsINC code: MMs01430024

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccc(cc1)C(OCC)=O)=O

InChI:

InChI=1/C18H17NO7/c1-2-25-17(23)11-3-5-12(6-4-11)19-16(22)10-26-18(24)14-8-7-13(20)9-15(14)21/h3-9,20-21H,2,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7235 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -3.74808	SlogP: 2.07	Reactive groups: 0

Topological Properties
Globularity: 0.0131995	Sterimol/B1: 2.53911	Sterimol/B2: 3.78413	Sterimol/B3: 4.32819
Sterimol/B4: 4.37338	Sterimol/L: 21.6995

Surface and Volume Properties
Accessible surface: 639.061	Positive charged surface: 406.068	Negative charged surface: 232.994	Volume: 322.125
Hydrophobic surface: 404.932	Hydrophilic surface: 234.129

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.