MMsINC Database Search


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MMsINC code: MMs02297975

Type: Neutral
Formula: C₂₁H₁₈Cl₂O

SMILES:

Clc1ccc(cc1)C(CC(O)c1ccc(Cl)cc1)c1ccccc1

InChI:

InChI=1/C21H18Cl2O/c22-18-10-6-16(7-11-18)20(15-4-2-1-3-5-15)14-21(24)17-8-12-19(23)13-9-17/h1-13,20-21,24H,14H2/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1796 kcal/mol

Physical Properties
Molecular Weight: 357.28 g/mol	logS: -6.29808	SlogP: 6.3445	Reactive groups: 0

Topological Properties
Globularity: 0.195586	Sterimol/B1: 2.49595	Sterimol/B2: 3.82311	Sterimol/B3: 4.22017
Sterimol/B4: 9.8287	Sterimol/L: 16.0956

Surface and Volume Properties
Accessible surface: 593.773	Positive charged surface: 262.014	Negative charged surface: 331.759	Volume: 336.625
Hydrophobic surface: 578.266	Hydrophilic surface: 15.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.