MMsINC Database Search


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MMsINC code: MMs01444908

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2cc([N+](=O)[O-])c(OC)cc2)C)cc1

InChI:

InChI=1/C17H15ClN2O6/c1-10(16(21)19-13-6-4-12(18)5-7-13)26-17(22)11-3-8-15(25-2)14(9-11)20(23)24/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.437 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.66515	SlogP: 3.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0336192	Sterimol/B1: 2.19832	Sterimol/B2: 2.36026	Sterimol/B3: 4.79781
Sterimol/B4: 7.27107	Sterimol/L: 19.0522

Surface and Volume Properties
Accessible surface: 624.342	Positive charged surface: 310.623	Negative charged surface: 313.719	Volume: 319.75
Hydrophobic surface: 455.612	Hydrophilic surface: 168.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.