MMsINC Database Search


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MMsINC code: MMs01232440

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O1C(CC(CC1C)=C)c1ccc(OC)cc1

InChI:

InChI=1/C14H18O2/c1-10-8-11(2)16-14(9-10)12-4-6-13(15-3)7-5-12/h4-7,11,14H,1,8-9H2,2-3H3/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.958 kcal/mol

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

Topological Properties
Globularity: 0.0920765	Sterimol/B1: 1.99461	Sterimol/B2: 2.84294	Sterimol/B3: 3.69172
Sterimol/B4: 7.11189	Sterimol/L: 14.1723

Surface and Volume Properties
Accessible surface: 467.303	Positive charged surface: 323.246	Negative charged surface: 144.057	Volume: 232.25
Hydrophobic surface: 392.345	Hydrophilic surface: 74.958

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.