MMsINC Database Search


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MMsINC code: MMs03516073

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C)c1ccccc1\C=C/C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C18H18O3/c1-13-8-10-16(12-14(13)2)21-18(19)11-9-15-6-4-5-7-17(15)20-3/h4-12H,1-3H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.983 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.00298	SlogP: 3.93084	Reactive groups: 0

Topological Properties
Globularity: 0.0719694	Sterimol/B1: 2.63768	Sterimol/B2: 3.01887	Sterimol/B3: 4.6501
Sterimol/B4: 6.92968	Sterimol/L: 15.7083

Surface and Volume Properties
Accessible surface: 539.754	Positive charged surface: 351.963	Negative charged surface: 187.791	Volume: 283.75
Hydrophobic surface: 518.526	Hydrophilic surface: 21.228

Pharmacophoric Properties
Hydrogen bond donors: 0	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.