MMsINC Database Search


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MMsINC code: MMs02698054

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O(Cc1ccc(cc1)C(OCC)=O)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1414 kcal/mol

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

Topological Properties
Globularity: 0.0379291	Sterimol/B1: 2.34024	Sterimol/B2: 3.13043	Sterimol/B3: 4.98267
Sterimol/B4: 5.02903	Sterimol/L: 20.5652

Surface and Volume Properties
Accessible surface: 591.148	Positive charged surface: 347.425	Negative charged surface: 234.15	Volume: 307.625
Hydrophobic surface: 519.516	Hydrophilic surface: 71.632

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.