MMsINC Database Search


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MMsINC code: MMs00660875

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1Oc1cc(ccc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C21H17ClN2O4/c1-2-14-6-3-4-9-19(14)23-21(25)15-7-5-8-17(12-15)28-20-11-10-16(24(26)27)13-18(20)22/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.607 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -7.33779	SlogP: 5.85517	Reactive groups: 0

Topological Properties
Globularity: 0.049674	Sterimol/B1: 2.84873	Sterimol/B2: 3.94173	Sterimol/B3: 5.88751
Sterimol/B4: 7.16341	Sterimol/L: 18.0288

Surface and Volume Properties
Accessible surface: 648.233	Positive charged surface: 293.188	Negative charged surface: 355.045	Volume: 354.875
Hydrophobic surface: 518.373	Hydrophilic surface: 129.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.