MMsINC Database Search


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MMsINC code: MMs02755672

Type: Neutral
Formula: C₁₆H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC1CCCCC1C)C

InChI:

InChI=1/C16H21Cl2NO2/c1-10-5-3-4-6-14(10)19-16(20)11(2)21-15-8-7-12(17)9-13(15)18/h7-11,14H,3-6H2,1-2H3,(H,19,20)/t10-,11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2432 kcal/mol

Physical Properties
Molecular Weight: 330.255 g/mol	logS: -5.07653	SlogP: 4.4556	Reactive groups: 0

Topological Properties
Globularity: 0.0655601	Sterimol/B1: 2.20759	Sterimol/B2: 4.09653	Sterimol/B3: 4.15733
Sterimol/B4: 6.63292	Sterimol/L: 17.3969

Surface and Volume Properties
Accessible surface: 570.339	Positive charged surface: 307.974	Negative charged surface: 262.366	Volume: 306
Hydrophobic surface: 496.7	Hydrophilic surface: 73.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.