MMsINC Database Search


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MMsINC code: MMs01548914

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)c2cc3OCCOc3cc2)=O)c1C

InChI:

InChI=1/C21H17NO6/c1-13-19(20(22-28-13)14-5-3-2-4-6-14)21(24)27-12-16(23)15-7-8-17-18(11-15)26-10-9-25-17/h2-8,11H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.818 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -5.47038	SlogP: 3.46092	Reactive groups: 0

Topological Properties
Globularity: 0.0480372	Sterimol/B1: 2.21348	Sterimol/B2: 3.45093	Sterimol/B3: 4.33666
Sterimol/B4: 10.3445	Sterimol/L: 17.9803

Surface and Volume Properties
Accessible surface: 641.127	Positive charged surface: 362.936	Negative charged surface: 278.191	Volume: 342.875
Hydrophobic surface: 527.047	Hydrophilic surface: 114.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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.