MMsINC Database Search


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MMsINC code: MMs02815663

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O1C(CO)C(O)CC1n1c2cc(OC)c(OC)cc2nc1

InChI:

InChI=1/C14H18N2O5/c1-19-11-3-8-9(4-12(11)20-2)16(7-15-8)14-5-10(18)13(6-17)21-14/h3-4,7,10,13-14,17-18H,5-6H2,1-2H3/t10-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8688 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -1.76825	SlogP: 0.7897	Reactive groups: 0

Topological Properties
Globularity: 0.0657735	Sterimol/B1: 2.86643	Sterimol/B2: 3.78546	Sterimol/B3: 3.96343
Sterimol/B4: 7.1186	Sterimol/L: 15.8552

Surface and Volume Properties
Accessible surface: 524.273	Positive charged surface: 421.144	Negative charged surface: 103.129	Volume: 270
Hydrophobic surface: 377.178	Hydrophilic surface: 147.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.