MMsINC Database Search


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MMsINC code: MMs02284069

Type: Neutral
Formula: C₁₆H₂₀O₂

SMILES:

OC1c2c(cccc2)C(C)(C)C12CCC(=O)CC2

InChI:

InChI=1/C16H20O2/c1-15(2)13-6-4-3-5-12(13)14(18)16(15)9-7-11(17)8-10-16/h3-6,14,18H,7-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6221 kcal/mol

Physical Properties
Molecular Weight: 244.334 g/mol	logS: -2.96867	SlogP: 3.2362	Reactive groups: 0

Topological Properties
Globularity: 0.287385	Sterimol/B1: 2.15198	Sterimol/B2: 3.02152	Sterimol/B3: 4.77049
Sterimol/B4: 6.68613	Sterimol/L: 12.7581

Surface and Volume Properties
Accessible surface: 434.594	Positive charged surface: 270.693	Negative charged surface: 163.901	Volume: 247.5
Hydrophobic surface: 329.374	Hydrophilic surface: 105.22

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.