MMsINC Database Search


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MMsINC code: MMs03207091

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1ccc(cc1)C(\C=C(/C)\c1ccc(O)cc1)(C)C

InChI:

InChI=1/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-12,19-20H,1-3H3/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.239 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.27092	SlogP: 4.4789	Reactive groups: 0

Topological Properties
Globularity: 0.36765	Sterimol/B1: 2.47081	Sterimol/B2: 2.7624	Sterimol/B3: 6.10864
Sterimol/B4: 7.61156	Sterimol/L: 11.8873

Surface and Volume Properties
Accessible surface: 494.957	Positive charged surface: 318.815	Negative charged surface: 176.143	Volume: 274.375
Hydrophobic surface: 364.042	Hydrophilic surface: 130.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.