MMsINC Database Search


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MMsINC code: MMs03502928

Type: Neutral
Formula: C₂₀H₂₄O

SMILES:

Oc1ccc(cc1C(C)c1ccccc1)C1CCCCC1

InChI:

InChI=1/C20H24O/c1-15(16-8-4-2-5-9-16)19-14-18(12-13-20(19)21)17-10-6-3-7-11-17/h2,4-5,8-9,12-15,17,21H,3,6-7,10-11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.955 kcal/mol

Physical Properties
Molecular Weight: 280.411 g/mol	logS: -6.28906	SlogP: 5.5917	Reactive groups: 0

Topological Properties
Globularity: 0.148787	Sterimol/B1: 1.969	Sterimol/B2: 4.00769	Sterimol/B3: 5.75713
Sterimol/B4: 6.06365	Sterimol/L: 14.4752

Surface and Volume Properties
Accessible surface: 545.009	Positive charged surface: 366.897	Negative charged surface: 178.112	Volume: 302.625
Hydrophobic surface: 487.362	Hydrophilic surface: 57.647

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.