MMsINC Database Search


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MMsINC code: MMs03317231

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C12H15Cl2NO2/c1-3-8(2)15-12(16)7-17-11-5-4-9(13)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6633 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -3.9326	SlogP: 3.2869	Reactive groups: 0

Topological Properties
Globularity: 0.0608608	Sterimol/B1: 2.26573	Sterimol/B2: 2.57494	Sterimol/B3: 4.63208
Sterimol/B4: 6.14102	Sterimol/L: 15.9231

Surface and Volume Properties
Accessible surface: 507.436	Positive charged surface: 257.017	Negative charged surface: 250.419	Volume: 249
Hydrophobic surface: 421.712	Hydrophilic surface: 85.724

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.