MMsINC Database Search


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MMsINC code: MMs02326498

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O(C(=O)c1ccccc1)C1CCCCC1c1ccccc1

InChI:

InChI=1/C19H20O2/c20-19(16-11-5-2-6-12-16)21-18-14-8-7-13-17(18)15-9-3-1-4-10-15/h1-6,9-12,17-18H,7-8,13-14H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0403 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -4.73991	SlogP: 4.5698	Reactive groups: 0

Topological Properties
Globularity: 0.190704	Sterimol/B1: 2.55387	Sterimol/B2: 3.92109	Sterimol/B3: 4.13693
Sterimol/B4: 9.52076	Sterimol/L: 12.8708

Surface and Volume Properties
Accessible surface: 519.647	Positive charged surface: 312.191	Negative charged surface: 207.455	Volume: 291
Hydrophobic surface: 494.216	Hydrophilic surface: 25.431

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

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.