MMsINC Database Search


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MMsINC code: MMs02868446

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(CC(C)C)C

InChI:

InChI=1/C14H19Cl2NO2/c1-9(2)6-10(3)17-14(18)8-19-13-5-4-11(15)7-12(13)16/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8785 kcal/mol

Physical Properties
Molecular Weight: 304.217 g/mol	logS: -4.96304	SlogP: 3.923	Reactive groups: 0

Topological Properties
Globularity: 0.0834121	Sterimol/B1: 2.56601	Sterimol/B2: 3.72154	Sterimol/B3: 5.26031
Sterimol/B4: 5.30983	Sterimol/L: 16.8301

Surface and Volume Properties
Accessible surface: 558.202	Positive charged surface: 290.469	Negative charged surface: 267.733	Volume: 283.375
Hydrophobic surface: 458.202	Hydrophilic surface: 100

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.