MMsINC Database Search


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MMsINC code: MMs00776299

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc([N+](=O)[O-])cc2C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.459 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -5.7711	SlogP: 4.35272	Reactive groups: 0

Topological Properties
Globularity: 0.154913	Sterimol/B1: 2.35113	Sterimol/B2: 3.18457	Sterimol/B3: 5.58683
Sterimol/B4: 7.69063	Sterimol/L: 15.0728

Surface and Volume Properties
Accessible surface: 575.607	Positive charged surface: 256.824	Negative charged surface: 318.783	Volume: 307.875
Hydrophobic surface: 444.15	Hydrophilic surface: 131.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.