MMsINC Database Search


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MMsINC code: MMs03030372

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(=O)NCC

InChI:

InChI=1/C13H18N2O5/c1-5-14-13(17)15-12(16)8-6-9(18-2)11(20-4)10(7-8)19-3/h6-7H,5H2,1-4H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2312 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -2.23789	SlogP: 1.1717	Reactive groups: 0

Topological Properties
Globularity: 0.0222808	Sterimol/B1: 2.68007	Sterimol/B2: 2.9092	Sterimol/B3: 5.54353
Sterimol/B4: 5.57878	Sterimol/L: 16.5319

Surface and Volume Properties
Accessible surface: 539.78	Positive charged surface: 430.588	Negative charged surface: 109.192	Volume: 262.75
Hydrophobic surface: 399.91	Hydrophilic surface: 139.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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.