MMsINC Database Search


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MMsINC code: MMs02690305

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

Oc1ccc(cc1CC=C(C)C)C(=O)CC

InChI:

InChI=1/C14H18O2/c1-4-13(15)11-7-8-14(16)12(9-11)6-5-10(2)3/h5,7-9,16H,4,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3116 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.35593	SlogP: 3.49357	Reactive groups: 0

Topological Properties
Globularity: 0.0884967	Sterimol/B1: 2.29027	Sterimol/B2: 3.45399	Sterimol/B3: 3.73106
Sterimol/B4: 6.69879	Sterimol/L: 14.3122

Surface and Volume Properties
Accessible surface: 474.714	Positive charged surface: 311.52	Negative charged surface: 163.194	Volume: 235.5
Hydrophobic surface: 367.647	Hydrophilic surface: 107.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.