MMsINC Database Search


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MMsINC code: MMs03022846

Type: Neutral
Formula: C₁₇H₁₉ClO

SMILES:

Clc1ccc(cc1)Cc1cc(ccc1O)C(CC)C

InChI:

InChI=1/C17H19ClO/c1-3-12(2)14-6-9-17(19)15(11-14)10-13-4-7-16(18)8-5-13/h4-9,11-12,19H,3,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3195 kcal/mol

Physical Properties
Molecular Weight: 274.791 g/mol	logS: -5.57973	SlogP: 5.14987	Reactive groups: 0

Topological Properties
Globularity: 0.105079	Sterimol/B1: 3.29439	Sterimol/B2: 4.04467	Sterimol/B3: 4.30365
Sterimol/B4: 5.48583	Sterimol/L: 15.6452

Surface and Volume Properties
Accessible surface: 517.915	Positive charged surface: 299.073	Negative charged surface: 218.841	Volume: 280
Hydrophobic surface: 443.722	Hydrophilic surface: 74.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.