MMsINC Database Search


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MMsINC code: MMs02675044

Type: Neutral
Formula: C₁₈H₂₁ClO

SMILES:

Clc1ccc(cc1)C(O)(C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21ClO/c1-13-5-7-14(8-6-13)18(20,17(2,3)4)15-9-11-16(19)12-10-15/h5-12,20H,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.857 kcal/mol

Physical Properties
Molecular Weight: 288.818 g/mol	logS: -5.06453	SlogP: 5.24192	Reactive groups: 0

Topological Properties
Globularity: 0.279786	Sterimol/B1: 3.25194	Sterimol/B2: 4.46788	Sterimol/B3: 4.81515
Sterimol/B4: 6.5319	Sterimol/L: 13.3355

Surface and Volume Properties
Accessible surface: 506.461	Positive charged surface: 271.342	Negative charged surface: 235.119	Volume: 289.375
Hydrophobic surface: 443.158	Hydrophilic surface: 63.303

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.