MMsINC Database Search


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MMsINC code: MMs01595693

Type: Neutral
Formula: C₁₆H₁₇NO₆

SMILES:

o1nc(C)c(C(OCC(=O)c2ccc(OC)cc2OC)=O)c1C

InChI:

InChI=1/C16H17NO6/c1-9-15(10(2)23-17-9)16(19)22-8-13(18)12-6-5-11(20-3)7-14(12)21-4/h5-7H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.066 kcal/mol

Physical Properties
Molecular Weight: 319.313 g/mol	logS: -3.23975	SlogP: 2.34834	Reactive groups: 0

Topological Properties
Globularity: 0.10078	Sterimol/B1: 2.04864	Sterimol/B2: 4.00295	Sterimol/B3: 6.10407
Sterimol/B4: 7.20821	Sterimol/L: 17.0453

Surface and Volume Properties
Accessible surface: 585.435	Positive charged surface: 378.237	Negative charged surface: 207.198	Volume: 294.375
Hydrophobic surface: 480	Hydrophilic surface: 105.435

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.