MMsINC Database Search


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MMsINC code: MMs00826052

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₆-

SMILES:

Clc1ccc(cc1)CC(NC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)[O-]

InChI:

InChI=1/C17H15ClN2O6/c18-12-3-1-11(2-4-12)9-15(17(22)23)19-16(21)10-26-14-7-5-13(6-8-14)20(24)25/h1-8,15H,9-10H2,(H,19,21)(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9609 kcal/mol

Physical Properties
Molecular Weight: 377.76 g/mol	logS: -5.21801	SlogP: 1.10437	Reactive groups: 0

Topological Properties
Globularity: 0.0686464	Sterimol/B1: 2.64903	Sterimol/B2: 4.39763	Sterimol/B3: 5.83164
Sterimol/B4: 6.98724	Sterimol/L: 15.9258

Surface and Volume Properties
Accessible surface: 608.003	Positive charged surface: 257.824	Negative charged surface: 350.179	Volume: 320.875
Hydrophobic surface: 403.293	Hydrophilic surface: 204.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00826051
CHEMBRIDGE-ZINC05010294