MMsINC Database Search


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MMsINC code: MMs02233538

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

Oc1ccc(cc1N)C(CCC(O)=O)(C)c1cc(N)c(O)cc1

InChI:

InChI=1/C17H20N2O4/c1-17(7-6-16(22)23,10-2-4-14(20)12(18)8-10)11-3-5-15(21)13(19)9-11/h2-5,8-9,20-21H,6-7,18-19H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.358 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.68843	SlogP: 2.433	Reactive groups: 0

Topological Properties
Globularity: 0.311013	Sterimol/B1: 2.04946	Sterimol/B2: 3.99861	Sterimol/B3: 6.55269
Sterimol/B4: 7.46532	Sterimol/L: 13.2345

Surface and Volume Properties
Accessible surface: 545.344	Positive charged surface: 361.727	Negative charged surface: 183.616	Volume: 296.25
Hydrophobic surface: 226.017	Hydrophilic surface: 319.327

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	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

MMs02233539
NCID-ZINC01574348