MMsINC Database Search


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MMsINC code: MMs03459878

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=CC(Cc1ccccc1CC)(C)C

InChI:

InChI=1/C13H18O/c1-4-11-7-5-6-8-12(11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1973 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.72706	SlogP: 3.01654	Reactive groups: 1

Topological Properties
Globularity: 0.230881	Sterimol/B1: 2.55556	Sterimol/B2: 2.62197	Sterimol/B3: 4.43329
Sterimol/B4: 7.51342	Sterimol/L: 10.4437

Surface and Volume Properties
Accessible surface: 401.833	Positive charged surface: 255.734	Negative charged surface: 146.098	Volume: 211.125
Hydrophobic surface: 304.444	Hydrophilic surface: 97.389

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.