MMsINC Database Search


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MMsINC code: MMs02183174

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

OC(C)(C1CCCC=C1)c1ccccc1

InChI:

InChI=1/C14H18O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-6,8-10,13,15H,3,7,11H2,1H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1975 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -2.80661	SlogP: 3.5619	Reactive groups: 0

Topological Properties
Globularity: 0.173306	Sterimol/B1: 2.08067	Sterimol/B2: 3.0766	Sterimol/B3: 3.90253
Sterimol/B4: 6.57858	Sterimol/L: 12.1773

Surface and Volume Properties
Accessible surface: 414.58	Positive charged surface: 274.435	Negative charged surface: 140.146	Volume: 219.75
Hydrophobic surface: 352.774	Hydrophilic surface: 61.806

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