MMsINC Database Search


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MMsINC code: MMs02676496

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O1C=CCCC1COCc1ccccc1

InChI:

InChI=1/C13H16O2/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15-13/h1-3,5-7,9,13H,4,8,10-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8912 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.02704	SlogP: 3.1623	Reactive groups: 0

Topological Properties
Globularity: 0.0784936	Sterimol/B1: 2.97011	Sterimol/B2: 3.68646	Sterimol/B3: 4.0311
Sterimol/B4: 4.32237	Sterimol/L: 14.4105

Surface and Volume Properties
Accessible surface: 456.547	Positive charged surface: 293.913	Negative charged surface: 162.634	Volume: 214.875
Hydrophobic surface: 423.3	Hydrophilic surface: 33.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.