MMsINC Database Search


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MMsINC code: MMs02822009

Type: Neutral
Formula: C₁₈H₂₁ClO₂

SMILES:

Clc1ccc(cc1)Cc1ccc(OC(CC)(CO)C)cc1

InChI:

InChI=1/C18H21ClO2/c1-3-18(2,13-20)21-17-10-6-15(7-11-17)12-14-4-8-16(19)9-5-14/h4-11,20H,3,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.358 kcal/mol

Physical Properties
Molecular Weight: 304.817 g/mol	logS: -4.93958	SlogP: 4.47057	Reactive groups: 0

Topological Properties
Globularity: 0.143563	Sterimol/B1: 2.10328	Sterimol/B2: 4.30923	Sterimol/B3: 4.7181
Sterimol/B4: 5.58711	Sterimol/L: 15.216

Surface and Volume Properties
Accessible surface: 560.983	Positive charged surface: 321.317	Negative charged surface: 239.666	Volume: 300
Hydrophobic surface: 476.669	Hydrophilic surface: 84.314

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.