MMsINC Database Search


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MMsINC code: MMs00600798

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1382 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -6.01194	SlogP: 4.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0394417	Sterimol/B1: 3.27212	Sterimol/B2: 3.5702	Sterimol/B3: 3.81138
Sterimol/B4: 4.59662	Sterimol/L: 18.2622

Surface and Volume Properties
Accessible surface: 548.174	Positive charged surface: 331.024	Negative charged surface: 206.869	Volume: 289.625
Hydrophobic surface: 519.904	Hydrophilic surface: 28.27

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

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.