MMsINC Database Search


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MMsINC code: MMs03034222

Type: Neutral
Formula: C₁₃H₁₉Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(O)C(NC(C)(C)C)C

InChI:

InChI=1/C13H19Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9/h5-8,12,16-17H,1-4H3/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8044 kcal/mol

Physical Properties
Molecular Weight: 276.207 g/mol	logS: -3.70026	SlogP: 3.8989	Reactive groups: 0

Topological Properties
Globularity: 0.132666	Sterimol/B1: 2.30245	Sterimol/B2: 3.05193	Sterimol/B3: 4.47037
Sterimol/B4: 5.91818	Sterimol/L: 14.4013

Surface and Volume Properties
Accessible surface: 482.283	Positive charged surface: 231.675	Negative charged surface: 250.608	Volume: 261.25
Hydrophobic surface: 372.441	Hydrophilic surface: 109.842

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

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

MMs03034223
PUBCHEM-ZINC03651672