MMsINC Database Search


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MMsINC code: MMs01483313

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc2OCOc2cc1)C

InChI:

InChI=1/C19H17NO7/c1-11(27-19(22)13-3-5-15-17(7-13)26-10-24-15)18(21)20-8-12-2-4-14-16(6-12)25-9-23-14/h2-7,11H,8-10H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8013 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -3.94449	SlogP: 2.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0415134	Sterimol/B1: 2.23942	Sterimol/B2: 2.77108	Sterimol/B3: 5.144
Sterimol/B4: 5.46205	Sterimol/L: 21.1821

Surface and Volume Properties
Accessible surface: 638.835	Positive charged surface: 411.263	Negative charged surface: 227.571	Volume: 328.625
Hydrophobic surface: 430.453	Hydrophilic surface: 208.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.