MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03339982

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6459 kcal/mol

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

Topological Properties
Globularity: 0.0606662	Sterimol/B1: 2.26476	Sterimol/B2: 2.56024	Sterimol/B3: 4.62815
Sterimol/B4: 6.15387	Sterimol/L: 15.9225

Surface and Volume Properties
Accessible surface: 505.012	Positive charged surface: 255.884	Negative charged surface: 249.128	Volume: 248.875
Hydrophobic surface: 421.072	Hydrophilic surface: 83.94

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.