MMsINC Database Search


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MMsINC code: MMs01318343

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(cc2)C(=O)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H13ClN2O6/c1-10(21)11-2-5-13(6-3-11)19-16(22)9-26-17(23)14-8-12(18)4-7-15(14)20(24)25/h2-8H,9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.851 kcal/mol

Physical Properties
Molecular Weight: 376.752 g/mol	logS: -5.59983	SlogP: 3.2463	Reactive groups: 0

Topological Properties
Globularity: 0.0262267	Sterimol/B1: 2.52387	Sterimol/B2: 4.17735	Sterimol/B3: 4.75932
Sterimol/B4: 5.51923	Sterimol/L: 18.7098

Surface and Volume Properties
Accessible surface: 609.207	Positive charged surface: 276.05	Negative charged surface: 333.156	Volume: 313.25
Hydrophobic surface: 423.449	Hydrophilic surface: 185.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.