MMsINC Database Search


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MMsINC code: MMs03422877

Type: Neutral
Formula: C₁₄H₁₂Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(OCC)cc1

InChI:

InChI=1/C14H12Cl2O2/c1-2-17-11-4-6-12(7-5-11)18-14-8-3-10(15)9-13(14)16/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3091 kcal/mol

Physical Properties
Molecular Weight: 283.154 g/mol	logS: -5.01376	SlogP: 5.1844	Reactive groups: 0

Topological Properties
Globularity: 0.0602492	Sterimol/B1: 2.70803	Sterimol/B2: 3.68948	Sterimol/B3: 3.97375
Sterimol/B4: 5.39749	Sterimol/L: 15.9395

Surface and Volume Properties
Accessible surface: 505.515	Positive charged surface: 238.857	Negative charged surface: 266.658	Volume: 251.25
Hydrophobic surface: 475.232	Hydrophilic surface: 30.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.