MMsINC Database Search


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MMsINC code: MMs01235460

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cccc2)c1C(C[N+](=O)[O-])c1cc2OCOc2cc1

InChI:

InChI=1/C23H17ClN2O4/c24-16-8-5-14(6-9-16)23-22(17-3-1-2-4-19(17)25-23)18(12-26(27)28)15-7-10-20-21(11-15)30-13-29-20/h1-11,18,25H,12-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.679 kcal/mol

Physical Properties
Molecular Weight: 420.852 g/mol	logS: -7.19755	SlogP: 5.6256	Reactive groups: 1

Topological Properties
Globularity: 0.380651	Sterimol/B1: 4.01749	Sterimol/B2: 6.0618	Sterimol/B3: 6.19525
Sterimol/B4: 6.5834	Sterimol/L: 14.3724

Surface and Volume Properties
Accessible surface: 630.93	Positive charged surface: 303.027	Negative charged surface: 325.683	Volume: 371
Hydrophobic surface: 481.102	Hydrophilic surface: 149.828

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.