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MMsINC code: MMs01457109

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(OCC(=O)NC(CC)CC)=O)cc1

InChI:

InChI=1/C20H21ClN2O6/c1-3-15(4-2)22-19(24)12-28-20(25)13-5-8-16(9-6-13)29-18-10-7-14(21)11-17(18)23(26)27/h5-11,15H,3-4,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.008 kcal/mol

Physical Properties
Molecular Weight: 420.849 g/mol	logS: -6.30437	SlogP: 4.5021	Reactive groups: 0

Topological Properties
Globularity: 0.0423388	Sterimol/B1: 2.55423	Sterimol/B2: 2.69784	Sterimol/B3: 5.31266
Sterimol/B4: 7.21669	Sterimol/L: 20.2468

Surface and Volume Properties
Accessible surface: 698.561	Positive charged surface: 367.665	Negative charged surface: 330.896	Volume: 371.75
Hydrophobic surface: 511.184	Hydrophilic surface: 187.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.