MMsINC Database Search


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MMsINC code: MMs03019887

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C(C)c1ccc(cc1)C\C(=C/CC)\C

InChI:

InChI=1/C14H18O/c1-4-5-11(2)10-13-6-8-14(9-7-13)12(3)15/h5-9H,4,10H2,1-3H3/b11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2369 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -4.34478	SlogP: 3.78797	Reactive groups: 0

Topological Properties
Globularity: 0.0758708	Sterimol/B1: 2.48862	Sterimol/B2: 3.04594	Sterimol/B3: 3.52462
Sterimol/B4: 6.49467	Sterimol/L: 13.2279

Surface and Volume Properties
Accessible surface: 451.825	Positive charged surface: 288.25	Negative charged surface: 163.575	Volume: 227.125
Hydrophobic surface: 376.076	Hydrophilic surface: 75.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.