MMsINC Database Search


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MMsINC code: MMs02250782

Type: Neutral
Formula: C₁₅H₁₀Cl₂O

SMILES:

Clc1ccc(cc1)C(O)(C#C)c1ccc(Cl)cc1

InChI:

InChI=1/C15H10Cl2O/c1-2-15(18,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h1,3-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.542 kcal/mol

Physical Properties
Molecular Weight: 277.15 g/mol	logS: -5.31103	SlogP: 4.17401	Reactive groups: 0

Topological Properties
Globularity: 0.321032	Sterimol/B1: 2.077	Sterimol/B2: 2.39616	Sterimol/B3: 5.94863
Sterimol/B4: 6.81219	Sterimol/L: 13.8991

Surface and Volume Properties
Accessible surface: 474.485	Positive charged surface: 157.35	Negative charged surface: 317.135	Volume: 250.375
Hydrophobic surface: 441.808	Hydrophilic surface: 32.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.