MMsINC Database Search


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MMsINC code: MMs00593699

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

OC(CC(=O)C=C(C)C)(C)c1ccccc1

InChI:

InChI=1/C14H18O2/c1-11(2)9-13(15)10-14(3,16)12-7-5-4-6-8-12/h4-9,16H,10H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1901 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -2.85341	SlogP: 3.131	Reactive groups: 1

Topological Properties
Globularity: 0.0641917	Sterimol/B1: 2.68765	Sterimol/B2: 3.29496	Sterimol/B3: 3.62882
Sterimol/B4: 5.19237	Sterimol/L: 14.8396

Surface and Volume Properties
Accessible surface: 459.691	Positive charged surface: 285.284	Negative charged surface: 174.407	Volume: 235.625
Hydrophobic surface: 393.738	Hydrophilic surface: 65.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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.