MMsINC Database Search


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

MMsINC code: MMs01662200

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CC(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C17H21Cl2NO3/c1-11-4-2-3-5-15(11)20-16(21)10-23-17(22)8-12-6-7-13(18)9-14(12)19/h6-7,9,11,15H,2-5,8,10H2,1H3,(H,20,21)/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4406 kcal/mol

Physical Properties
Molecular Weight: 358.265 g/mol	logS: -5.14214	SlogP: 3.77397	Reactive groups: 1

Topological Properties
Globularity: 0.0326626	Sterimol/B1: 2.19798	Sterimol/B2: 3.35388	Sterimol/B3: 3.64422
Sterimol/B4: 6.63497	Sterimol/L: 19.8453

Surface and Volume Properties
Accessible surface: 621.192	Positive charged surface: 351.951	Negative charged surface: 269.241	Volume: 327.25
Hydrophobic surface: 530.714	Hydrophilic surface: 90.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.