MMsINC Database Search


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MMsINC code: MMs01232438

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)=69.1239 kcal/mol

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

Topological Properties
Globularity: 0.117624	Sterimol/B1: 2.36893	Sterimol/B2: 3.2599	Sterimol/B3: 4.7557
Sterimol/B4: 4.98278	Sterimol/L: 14.3412

Surface and Volume Properties
Accessible surface: 456.038	Positive charged surface: 317.066	Negative charged surface: 138.972	Volume: 230.375
Hydrophobic surface: 386.234	Hydrophilic surface: 69.804

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.