MMsINC Database Search


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MMsINC code: MMs02806190

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O(C)c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H18O3/c1-23-20-13-11-18(12-14-20)16-5-3-15(4-6-16)17-7-9-19(10-8-17)21(22)24-2/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.944 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -6.66975	SlogP: 4.8158	Reactive groups: 0

Topological Properties
Globularity: 0.00261874	Sterimol/B1: 2.37578	Sterimol/B2: 2.37607	Sterimol/B3: 2.47662
Sterimol/B4: 4.87655	Sterimol/L: 21.4203

Surface and Volume Properties
Accessible surface: 600.446	Positive charged surface: 345.483	Negative charged surface: 232.82	Volume: 320.625
Hydrophobic surface: 548.632	Hydrophilic surface: 51.814

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.