MMsINC Database Search


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MMsINC code: MMs01743809

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O1C(CC(CC1C)=C)c1ccccc1OC

InChI:

InChI=1/C14H18O2/c1-10-8-11(2)16-14(9-10)12-6-4-5-7-13(12)15-3/h4-7,11,14H,1,8-9H2,2-3H3/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8874 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -2.61062	SlogP: 3.5869	Reactive groups: 0

Topological Properties
Globularity: 0.121627	Sterimol/B1: 2.31185	Sterimol/B2: 3.22007	Sterimol/B3: 4.4915
Sterimol/B4: 6.51104	Sterimol/L: 11.923

Surface and Volume Properties
Accessible surface: 456.87	Positive charged surface: 322.133	Negative charged surface: 134.736	Volume: 232.625
Hydrophobic surface: 393.071	Hydrophilic surface: 63.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.