MMsINC Database Search


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MMsINC code: MMs03207582

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

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

InChI:

InChI=1/C18H18O3/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h2-11,19-21H,12H2,1H3/b17-2-,18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6124 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.17843	SlogP: 3.577	Reactive groups: 0

Topological Properties
Globularity: 0.171425	Sterimol/B1: 2.43315	Sterimol/B2: 3.29451	Sterimol/B3: 5.88948
Sterimol/B4: 7.24147	Sterimol/L: 13.6708

Surface and Volume Properties
Accessible surface: 517.312	Positive charged surface: 318.121	Negative charged surface: 199.191	Volume: 286.125
Hydrophobic surface: 339.334	Hydrophilic surface: 177.978

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