MMsINC Database Search


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MMsINC code: MMs00137140

Type: Neutral
Formula: C₁₇H₂₀N₂O₆

SMILES:

O1CCCC1CNC(=O)C=1C(=O)Nc2c(cc(OC)c(OC)c2)C=1O

InChI:

InChI=1/C17H20N2O6/c1-23-12-6-10-11(7-13(12)24-2)19-17(22)14(15(10)20)16(21)18-8-9-4-3-5-25-9/h6-7,9H,3-5,8H2,1-2H3,(H,18,21)(H2,19,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2287 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -2.86721	SlogP: 1.2202	Reactive groups: 0

Topological Properties
Globularity: 0.0566786	Sterimol/B1: 2.25086	Sterimol/B2: 3.87475	Sterimol/B3: 4.64708
Sterimol/B4: 8.30511	Sterimol/L: 18.141

Surface and Volume Properties
Accessible surface: 608.397	Positive charged surface: 461.434	Negative charged surface: 146.964	Volume: 313.75
Hydrophobic surface: 441.331	Hydrophilic surface: 167.066

Pharmacophoric Properties
Hydrogen bond donors: 3	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.