MMsINC Database Search


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MMsINC code: MMs01521750

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

o1cc(c2c1cc(cc2)C)CC(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C20H18O4/c1-3-18(21)14-5-7-16(8-6-14)24-20(22)11-15-12-23-19-10-13(2)4-9-17(15)19/h4-10,12H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7099 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.9937	SlogP: 4.48199	Reactive groups: 0

Topological Properties
Globularity: 0.0597256	Sterimol/B1: 2.75919	Sterimol/B2: 3.33116	Sterimol/B3: 4.61056
Sterimol/B4: 6.58921	Sterimol/L: 18.3996

Surface and Volume Properties
Accessible surface: 604.137	Positive charged surface: 352.731	Negative charged surface: 247.951	Volume: 314.875
Hydrophobic surface: 511.436	Hydrophilic surface: 92.701

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.