MMsINC Database Search


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MMsINC code: MMs01677921

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)cnc1Oc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C18H13Cl2NO2/c19-14-10-17(20)18(21-11-14)23-16-8-6-15(7-9-16)22-12-13-4-2-1-3-5-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6883 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -5.50757	SlogP: 6.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0384406	Sterimol/B1: 3.56995	Sterimol/B2: 3.7186	Sterimol/B3: 4.2271
Sterimol/B4: 5.19802	Sterimol/L: 18.4756

Surface and Volume Properties
Accessible surface: 599.341	Positive charged surface: 288.952	Negative charged surface: 310.389	Volume: 306.375
Hydrophobic surface: 582.555	Hydrophilic surface: 16.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.