MMsINC Database Search


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MMsINC code: MMs01552593

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1cc(C(OC(C(=O)NCc2ccc(OC)cc2)C)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C18H17ClN2O6/c1-11(17(22)20-10-12-3-6-14(26-2)7-4-12)27-18(23)15-9-13(19)5-8-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6982 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.60919	SlogP: 3.3849	Reactive groups: 0

Topological Properties
Globularity: 0.0380499	Sterimol/B1: 2.35493	Sterimol/B2: 3.16053	Sterimol/B3: 4.86888
Sterimol/B4: 6.87216	Sterimol/L: 20.544

Surface and Volume Properties
Accessible surface: 657.36	Positive charged surface: 338.039	Negative charged surface: 319.321	Volume: 339.25
Hydrophobic surface: 489.957	Hydrophilic surface: 167.403

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