MMsINC Database Search


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MMsINC code: MMs00487552

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1c(cccc1Cl)C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C17H15Cl2NO/c1-9-6-13-12(11-4-3-5-14(18)17(11)19)8-16(21)20-15(13)7-10(9)2/h3-7,12H,8H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2304 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -5.71164	SlogP: 5.08434	Reactive groups: 0

Topological Properties
Globularity: 0.211253	Sterimol/B1: 3.19699	Sterimol/B2: 3.95564	Sterimol/B3: 4.5078
Sterimol/B4: 7.3455	Sterimol/L: 13.1438

Surface and Volume Properties
Accessible surface: 515.541	Positive charged surface: 239.102	Negative charged surface: 276.439	Volume: 286.125
Hydrophobic surface: 453.519	Hydrophilic surface: 62.022

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