MMsINC Database Search


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MMsINC code: MMs00012980

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

OC(C1CC1)(C1CC1)c1ccccc1

InChI:

InChI=1/C13H16O/c14-13(11-6-7-11,12-8-9-12)10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0275 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.41332	SlogP: 3.0057	Reactive groups: 0

Topological Properties
Globularity: 0.325896	Sterimol/B1: 2.96638	Sterimol/B2: 3.52054	Sterimol/B3: 3.5302
Sterimol/B4: 6.61883	Sterimol/L: 11.0572

Surface and Volume Properties
Accessible surface: 397.378	Positive charged surface: 250.281	Negative charged surface: 147.097	Volume: 207.125
Hydrophobic surface: 304.379	Hydrophilic surface: 92.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.