MMsINC Database Search


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MMsINC code: MMs00745217

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCCOc1cc(OC)ccc1

InChI:

InChI=1/C15H14Cl2O3/c1-18-11-4-2-5-12(10-11)19-8-9-20-15-13(16)6-3-7-14(15)17/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2013 kcal/mol

Physical Properties
Molecular Weight: 313.18 g/mol	logS: -4.79894	SlogP: 4.4598	Reactive groups: 0

Topological Properties
Globularity: 0.0242174	Sterimol/B1: 2.97218	Sterimol/B2: 3.05424	Sterimol/B3: 3.53799
Sterimol/B4: 5.85303	Sterimol/L: 16.9296

Surface and Volume Properties
Accessible surface: 541.673	Positive charged surface: 298.27	Negative charged surface: 243.403	Volume: 279.625
Hydrophobic surface: 524.934	Hydrophilic surface: 16.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.