MMsINC Database Search


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MMsINC code: MMs02213291

Type: Neutral
Formula: C₁₄H₁₂Cl₂O

SMILES:

Clc1ccc(cc1)C(CO)c1ccc(Cl)cc1

InChI:

InChI=1/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3064 kcal/mol

Physical Properties
Molecular Weight: 267.155 g/mol	logS: -4.32841	SlogP: 4.1176	Reactive groups: 0

Topological Properties
Globularity: 0.288114	Sterimol/B1: 2.6928	Sterimol/B2: 4.40574	Sterimol/B3: 4.83359
Sterimol/B4: 5.2747	Sterimol/L: 13.8885

Surface and Volume Properties
Accessible surface: 472.774	Positive charged surface: 209.718	Negative charged surface: 263.056	Volume: 239.125
Hydrophobic surface: 423.416	Hydrophilic surface: 49.358

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.