MMsINC Database Search


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MMsINC code: MMs00869788

Type: Neutral
Formula: C₂₂H₂₄Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(=O)c1ccc(cc1)C1CCC(CC1)CCC

InChI:

InChI=1/C22H24Cl2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(25)26-21-13-12-19(23)14-20(21)24/h8-16H,2-7H2,1H3/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0215 kcal/mol

Physical Properties
Molecular Weight: 391.338 g/mol	logS: -9.46116	SlogP: 7.2865	Reactive groups: 0

Topological Properties
Globularity: 0.0433926	Sterimol/B1: 2.90217	Sterimol/B2: 3.63337	Sterimol/B3: 4.444
Sterimol/B4: 4.88881	Sterimol/L: 22.514

Surface and Volume Properties
Accessible surface: 675.753	Positive charged surface: 370.184	Negative charged surface: 305.569	Volume: 373.25
Hydrophobic surface: 627.811	Hydrophilic surface: 47.942

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.