MMsINC Database Search


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MMsINC code: MMs03444948

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

Oc1ccc(cc1)C(\C(=C\CO)\c1ccc(O)cc1)CC

InChI:

InChI=1/C18H20O3/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h3-11,17,19-21H,2,12H2,1H3/b18-11-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2842 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.12067	SlogP: 3.6673	Reactive groups: 0

Topological Properties
Globularity: 0.422061	Sterimol/B1: 2.50941	Sterimol/B2: 5.14614	Sterimol/B3: 6.41418
Sterimol/B4: 7.2259	Sterimol/L: 12.5106

Surface and Volume Properties
Accessible surface: 526.178	Positive charged surface: 343.009	Negative charged surface: 183.169	Volume: 287
Hydrophobic surface: 332.274	Hydrophilic surface: 193.904

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.