MMsINC Database Search


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

MMsINC code: MMs02104176

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₃

SMILES:

Clc1cc(ccc1)C(CC(=O)c1ccc(Cl)cc1)C(OC)=O

InChI:

InChI=1/C17H14Cl2O3/c1-22-17(21)15(12-3-2-4-14(19)9-12)10-16(20)11-5-7-13(18)8-6-11/h2-9,15H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0771 kcal/mol

Physical Properties
Molecular Weight: 337.202 g/mol	logS: -5.15239	SlogP: 4.523	Reactive groups: 0

Topological Properties
Globularity: 0.103855	Sterimol/B1: 2.10709	Sterimol/B2: 4.06223	Sterimol/B3: 4.65121
Sterimol/B4: 8.02217	Sterimol/L: 15.7295

Surface and Volume Properties
Accessible surface: 569.764	Positive charged surface: 273.399	Negative charged surface: 296.365	Volume: 299.125
Hydrophobic surface: 524.724	Hydrophilic surface: 45.04

Pharmacophoric Properties
Hydrogen bond donors: 0	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.