MMsINC Database Search


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MMsINC code: MMs00142149

Type: Neutral
Formula: C₂₁H₁₆Cl₃NO₂

SMILES:

Clc1ccccc1OCC(O)Cn1c2c(cc(Cl)cc2)c2cc(Cl)ccc12

InChI:

InChI=1/C21H16Cl3NO2/c22-13-5-7-19-16(9-13)17-10-14(23)6-8-20(17)25(19)11-15(26)12-27-21-4-2-1-3-18(21)24/h1-10,15,26H,11-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7209 kcal/mol

Physical Properties
Molecular Weight: 420.723 g/mol	logS: -7.26052	SlogP: 6.461	Reactive groups: 0

Topological Properties
Globularity: 0.0605281	Sterimol/B1: 2.50567	Sterimol/B2: 6.01396	Sterimol/B3: 6.30617
Sterimol/B4: 6.51959	Sterimol/L: 17.4205

Surface and Volume Properties
Accessible surface: 661.637	Positive charged surface: 258.226	Negative charged surface: 390.664	Volume: 367.125
Hydrophobic surface: 630.675	Hydrophilic surface: 30.962

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: 1

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Ions/Tautomers related molecules: no related molecules available.