MMsINC Database Search


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MMsINC code: MMs02273698

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O1c2c(cccc2OC)C(CC1c1cc(OC)c(O)cc1)=C

InChI:

InChI=1/C18H18O4/c1-11-9-16(12-7-8-14(19)17(10-12)21-3)22-18-13(11)5-4-6-15(18)20-2/h4-8,10,16,19H,1,9H2,2-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.189 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.76556	SlogP: 4.0419	Reactive groups: 0

Topological Properties
Globularity: 0.117712	Sterimol/B1: 2.49756	Sterimol/B2: 3.45763	Sterimol/B3: 4.75713
Sterimol/B4: 8.88882	Sterimol/L: 14.4926

Surface and Volume Properties
Accessible surface: 554.643	Positive charged surface: 387.025	Negative charged surface: 167.618	Volume: 290.75
Hydrophobic surface: 450.052	Hydrophilic surface: 104.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.