MMsINC Database Search


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MMsINC code: MMs00745360

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCCCOc1ccc(cc1OC)C)C

InChI:

InChI=1/C18H20Cl2O3/c1-12-5-6-16(17(11-12)21-3)22-7-4-8-23-18-14(19)9-13(2)10-15(18)20/h5-6,9-11H,4,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.459 kcal/mol

Physical Properties
Molecular Weight: 355.261 g/mol	logS: -5.94855	SlogP: 5.46674	Reactive groups: 0

Topological Properties
Globularity: 0.0345735	Sterimol/B1: 2.42932	Sterimol/B2: 4.74595	Sterimol/B3: 4.75374
Sterimol/B4: 7.46924	Sterimol/L: 19.2355

Surface and Volume Properties
Accessible surface: 640.003	Positive charged surface: 372.779	Negative charged surface: 267.224	Volume: 331.125
Hydrophobic surface: 620.813	Hydrophilic surface: 19.19

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.