MMsINC Database Search


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MMsINC code: MMs00724833

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(cc(OC)c1OCC=C)CNc1cc(Cl)ccc1C

InChI:

InChI=1/C18H19Cl2NO2/c1-4-7-23-18-15(20)8-13(9-17(18)22-3)11-21-16-10-14(19)6-5-12(16)2/h4-6,8-10,21H,1,7,11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3962 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -5.17528	SlogP: 5.75372	Reactive groups: 0

Topological Properties
Globularity: 0.0879458	Sterimol/B1: 2.10656	Sterimol/B2: 5.01655	Sterimol/B3: 5.64802
Sterimol/B4: 7.60005	Sterimol/L: 18.7099

Surface and Volume Properties
Accessible surface: 629.803	Positive charged surface: 340.372	Negative charged surface: 289.432	Volume: 331
Hydrophobic surface: 549.404	Hydrophilic surface: 80.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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.