MMsINC Database Search


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MMsINC code: MMs00747061

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.73 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -5.98483	SlogP: 4.6018	Reactive groups: 0

Topological Properties
Globularity: 0.0268918	Sterimol/B1: 2.07466	Sterimol/B2: 2.54489	Sterimol/B3: 3.7165
Sterimol/B4: 7.85659	Sterimol/L: 17.6497

Surface and Volume Properties
Accessible surface: 586.123	Positive charged surface: 359.349	Negative charged surface: 215.143	Volume: 316.25
Hydrophobic surface: 533.17	Hydrophilic surface: 52.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.