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MMsINC code: MMs00822053

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1ccc(cc1)CC(CC(O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15ClN2O5/c18-13-3-1-11(2-4-13)9-12(10-16(21)22)17(23)19-14-5-7-15(8-6-14)20(24)25/h1-8,12H,9-10H2,(H,19,23)(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.263 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -4.5751	SlogP: 3.52027	Reactive groups: 0

Topological Properties
Globularity: 0.0527864	Sterimol/B1: 2.54633	Sterimol/B2: 3.89111	Sterimol/B3: 4.58634
Sterimol/B4: 4.6802	Sterimol/L: 19.174

Surface and Volume Properties
Accessible surface: 581.062	Positive charged surface: 253.952	Negative charged surface: 327.11	Volume: 308.875
Hydrophobic surface: 396.688	Hydrophilic surface: 184.374

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

MMs00822054
CHEMBRIDGE-ZINC04989768