MMsINC Database Search


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MMsINC code: MMs02364542

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1cc2c(-c3c(CC2)c(C)c(O)cc3)c(C=C)c1C

InChI:

InChI=1/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.299 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.35079	SlogP: 4.12318	Reactive groups: 0

Topological Properties
Globularity: 0.0411497	Sterimol/B1: 2.75345	Sterimol/B2: 3.26782	Sterimol/B3: 4.21247
Sterimol/B4: 6.12076	Sterimol/L: 13.1979

Surface and Volume Properties
Accessible surface: 479.037	Positive charged surface: 304.935	Negative charged surface: 165.289	Volume: 269.875
Hydrophobic surface: 366.727	Hydrophilic surface: 112.31

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.