MMsINC Database Search


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MMsINC code: MMs01587821

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)N(Cc1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C19H19ClN2O6/c1-3-27-15-7-4-13(5-8-15)11-21(2)18(23)12-28-19(24)16-9-6-14(20)10-17(16)22(25)26/h4-10H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9715 kcal/mol

Physical Properties
Molecular Weight: 406.822 g/mol	logS: -5.5032	SlogP: 3.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0776479	Sterimol/B1: 2.35361	Sterimol/B2: 4.15354	Sterimol/B3: 4.22087
Sterimol/B4: 8.25763	Sterimol/L: 19.981

Surface and Volume Properties
Accessible surface: 672.555	Positive charged surface: 366.085	Negative charged surface: 306.469	Volume: 359.75
Hydrophobic surface: 512.812	Hydrophilic surface: 159.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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.