MMsINC Database Search


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MMsINC code: MMs00740036

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCCCOc1cc(OC)ccc1

InChI:

InChI=1/C16H16Cl2O3/c1-19-12-5-2-6-13(11-12)20-9-4-10-21-16-14(17)7-3-8-15(16)18/h2-3,5-8,11H,4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4161 kcal/mol

Physical Properties
Molecular Weight: 327.207 g/mol	logS: -5.00071	SlogP: 4.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0408419	Sterimol/B1: 3.32461	Sterimol/B2: 4.57767	Sterimol/B3: 4.74707
Sterimol/B4: 4.75339	Sterimol/L: 19.2928

Surface and Volume Properties
Accessible surface: 574.303	Positive charged surface: 318.636	Negative charged surface: 255.667	Volume: 296.5
Hydrophobic surface: 553.73	Hydrophilic surface: 20.573

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.