MMsINC Database Search


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MMsINC code: MMs03010313

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1c2cc(ccc2OC1)COCC(O)CNCc1ncccc1

InChI:

InChI=1/C17H20N2O4/c20-15(9-18-8-14-3-1-2-6-19-14)11-21-10-13-4-5-16-17(7-13)23-12-22-16/h1-7,15,18,20H,8-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6395 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -1.68326	SlogP: 2.0104	Reactive groups: 0

Topological Properties
Globularity: 0.051462	Sterimol/B1: 2.8305	Sterimol/B2: 2.89087	Sterimol/B3: 4.72807
Sterimol/B4: 5.44528	Sterimol/L: 19.9673

Surface and Volume Properties
Accessible surface: 614.285	Positive charged surface: 440.787	Negative charged surface: 173.498	Volume: 303.5
Hydrophobic surface: 476.823	Hydrophilic surface: 137.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03010314
PUBCHEM-ZINC03264536