MMsINC Database Search


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MMsINC code: MMs01329544

Type: Neutral
Formula: C₁₈H₁₈Cl₂O₂

SMILES:

Clc1cccc(Cl)c1CC(Oc1cc(cc(c1)C)C(C)C)=O

InChI:

InChI=1/C18H18Cl2O2/c1-11(2)13-7-12(3)8-14(9-13)22-18(21)10-15-16(19)5-4-6-17(15)20/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3155 kcal/mol

Physical Properties
Molecular Weight: 337.246 g/mol	logS: -7.00727	SlogP: 5.57329	Reactive groups: 0

Topological Properties
Globularity: 0.0891496	Sterimol/B1: 2.10479	Sterimol/B2: 3.12037	Sterimol/B3: 4.44248
Sterimol/B4: 8.72578	Sterimol/L: 15.1959

Surface and Volume Properties
Accessible surface: 581.281	Positive charged surface: 301.65	Negative charged surface: 279.631	Volume: 316.75
Hydrophobic surface: 516.939	Hydrophilic surface: 64.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.