MMsINC Database Search


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MMsINC code: MMs02471684

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

OC1CC2CC(O)c3c(C2c2c1cccc2C)cccc3

InChI:

InChI=1/C19H20O2/c1-11-5-4-8-15-17(21)10-12-9-16(20)13-6-2-3-7-14(13)19(12)18(11)15/h2-8,12,16-17,19-21H,9-10H2,1H3/t12-,16+,17+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4358 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -4.16933	SlogP: 3.80832	Reactive groups: 0

Topological Properties
Globularity: 0.310318	Sterimol/B1: 2.50046	Sterimol/B2: 2.8082	Sterimol/B3: 5.67412
Sterimol/B4: 6.67356	Sterimol/L: 12.4895

Surface and Volume Properties
Accessible surface: 472.827	Positive charged surface: 299.017	Negative charged surface: 173.81	Volume: 277.5
Hydrophobic surface: 391.111	Hydrophilic surface: 81.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.