MMsINC Database Search


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MMsINC code: MMs03171361

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

OC1CCCc2ccc(Cc3ccc(CCCC1=O)cc3)cc2

InChI:

InChI=1/C21H24O2/c22-20-5-1-3-16-7-11-18(12-8-16)15-19-13-9-17(10-14-19)4-2-6-21(20)23/h7-14,20,22H,1-6,15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.954 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -4.9631	SlogP: 3.86631	Reactive groups: 0

Topological Properties
Globularity: 0.230491	Sterimol/B1: 2.50197	Sterimol/B2: 4.57942	Sterimol/B3: 4.84868
Sterimol/B4: 6.18169	Sterimol/L: 12.2744

Surface and Volume Properties
Accessible surface: 500.129	Positive charged surface: 342.541	Negative charged surface: 157.588	Volume: 318.375
Hydrophobic surface: 440.083	Hydrophilic surface: 60.046

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.