MMsINC Database Search


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MMsINC code: MMs02422389

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C1CC(CCC1C)(C)c1ccccc1

InChI:

InChI=1/C14H18O/c1-11-8-9-14(2,10-13(11)15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2873 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -2.97248	SlogP: 3.3334	Reactive groups: 0

Topological Properties
Globularity: 0.188795	Sterimol/B1: 2.39448	Sterimol/B2: 2.93804	Sterimol/B3: 4.92713
Sterimol/B4: 5.07566	Sterimol/L: 12.0066

Surface and Volume Properties
Accessible surface: 403.825	Positive charged surface: 244.916	Negative charged surface: 158.91	Volume: 216.875
Hydrophobic surface: 333.046	Hydrophilic surface: 70.779

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.