MMsINC Database Search


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MMsINC code: MMs00604497

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.488 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -6.44962	SlogP: 4.88982	Reactive groups: 0

Topological Properties
Globularity: 0.0248805	Sterimol/B1: 3.19808	Sterimol/B2: 3.32471	Sterimol/B3: 3.5775
Sterimol/B4: 4.074	Sterimol/L: 21.3036

Surface and Volume Properties
Accessible surface: 597.728	Positive charged surface: 347.146	Negative charged surface: 240.294	Volume: 317.625
Hydrophobic surface: 557.102	Hydrophilic surface: 40.626

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.