MMsINC Database Search


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MMsINC code: MMs02279369

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

OC/1CCCC\C\1=C/c1ccccc1

InChI:

InChI=1/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10,13-14H,4-5,8-9H2/b12-10+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1275 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.62083	SlogP: 3.0049	Reactive groups: 0

Topological Properties
Globularity: 0.104305	Sterimol/B1: 3.21235	Sterimol/B2: 3.25037	Sterimol/B3: 3.70364
Sterimol/B4: 4.57611	Sterimol/L: 12.2918

Surface and Volume Properties
Accessible surface: 411.511	Positive charged surface: 277.498	Negative charged surface: 134.012	Volume: 202.5
Hydrophobic surface: 366.944	Hydrophilic surface: 44.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.