MMsINC Database Search


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MMsINC code: MMs00636217

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(CC)(C)C)C

InChI:

InChI=1/C14H19Cl2NO2/c1-5-14(3,4)17-13(18)9(2)19-12-7-6-10(15)8-11(12)16/h6-9H,5H2,1-4H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2902 kcal/mol

Physical Properties
Molecular Weight: 304.217 g/mol	logS: -4.58702	SlogP: 4.0655	Reactive groups: 0

Topological Properties
Globularity: 0.0776969	Sterimol/B1: 3.05185	Sterimol/B2: 3.32977	Sterimol/B3: 4.4427
Sterimol/B4: 5.33024	Sterimol/L: 16.9008

Surface and Volume Properties
Accessible surface: 535.894	Positive charged surface: 270.103	Negative charged surface: 265.791	Volume: 282.125
Hydrophobic surface: 438.817	Hydrophilic surface: 97.077

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.