MMsINC Database Search


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MMsINC code: MMs00823308

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc(\C=N\c2cc(ccc2O)C(C)(C)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C17H17ClN2O4/c1-17(2,3)11-4-5-15(21)13(7-11)19-9-10-6-12(18)8-14(16(10)22)20(23)24/h4-9,21-22H,1-3H3/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.06 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -6.12982	SlogP: 4.7075	Reactive groups: 0

Topological Properties
Globularity: 0.0583844	Sterimol/B1: 3.1888	Sterimol/B2: 3.81855	Sterimol/B3: 5.34517
Sterimol/B4: 5.52246	Sterimol/L: 16.3013

Surface and Volume Properties
Accessible surface: 579	Positive charged surface: 295.698	Negative charged surface: 283.302	Volume: 309.75
Hydrophobic surface: 367.152	Hydrophilic surface: 211.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.