MMsINC Database Search


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MMsINC code: MMs01706912

Type: Neutral
Formula: C₁₆H₁₈N₂O₆

SMILES:

o1nc(cc1C(OC(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C)=O)C

InChI:

InChI=1/C16H18N2O6/c1-7-6-11(24-18-7)15(20)23-10(4)14(19)13-8(2)12(9(3)17-13)16(21)22-5/h6,10,17H,1-5H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1554 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -2.75746	SlogP: 2.14276	Reactive groups: 0

Topological Properties
Globularity: 0.0561851	Sterimol/B1: 2.69474	Sterimol/B2: 3.40467	Sterimol/B3: 5.29599
Sterimol/B4: 5.3102	Sterimol/L: 19.2215

Surface and Volume Properties
Accessible surface: 604.275	Positive charged surface: 357.5	Negative charged surface: 246.775	Volume: 304.25
Hydrophobic surface: 441.022	Hydrophilic surface: 163.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.