MMsINC Database Search


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MMsINC code: MMs02698056

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O(Cc1ccc(cc1)C(OCC)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18O3/c1-2-22-20(21)17-12-10-15(11-13-17)14-23-19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0853 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.78998	SlogP: 4.8619	Reactive groups: 0

Topological Properties
Globularity: 0.0471383	Sterimol/B1: 2.17242	Sterimol/B2: 4.28667	Sterimol/B3: 5.37939
Sterimol/B4: 5.5374	Sterimol/L: 18.7258

Surface and Volume Properties
Accessible surface: 591.016	Positive charged surface: 349.392	Negative charged surface: 231.551	Volume: 305.25
Hydrophobic surface: 524.846	Hydrophilic surface: 66.17

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.