MMsINC Database Search


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MMsINC code: MMs02686626

Type: Neutral
Formula: C₁₅H₂₁Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C15H21Cl2NO2/c1-9(2)15(10(3)4)18-14(19)8-20-13-6-5-11(16)7-12(13)17/h5-7,9-10,15H,8H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3928 kcal/mol

Physical Properties
Molecular Weight: 318.244 g/mol	logS: -4.53791	SlogP: 4.169	Reactive groups: 0

Topological Properties
Globularity: 0.0867828	Sterimol/B1: 2.41846	Sterimol/B2: 3.93377	Sterimol/B3: 4.2702
Sterimol/B4: 7.12249	Sterimol/L: 16.981

Surface and Volume Properties
Accessible surface: 562.021	Positive charged surface: 289.296	Negative charged surface: 272.724	Volume: 298.625
Hydrophobic surface: 458.984	Hydrophilic surface: 103.037

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

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.