MMsINC Database Search


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MMsINC code: MMs02658604

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC1(CCC(O)(CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20O2/c19-17(15-7-3-1-4-8-15)11-13-18(20,14-12-17)16-9-5-2-6-10-16/h1-10,19-20H,11-14H2/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7608 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -3.67718	SlogP: 3.959	Reactive groups: 0

Topological Properties
Globularity: 0.0891902	Sterimol/B1: 3.35321	Sterimol/B2: 3.62211	Sterimol/B3: 3.62703
Sterimol/B4: 3.97661	Sterimol/L: 16.2618

Surface and Volume Properties
Accessible surface: 492.346	Positive charged surface: 289.718	Negative charged surface: 202.628	Volume: 274.625
Hydrophobic surface: 439.869	Hydrophilic surface: 52.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.