MMsINC Database Search


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MMsINC code: MMs00123061

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)CC)c2ccccc2)C1=O

InChI:

InChI=1/C20H18O4/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23/h3-11,16,22H,2,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.428 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.581	SlogP: 4.0277	Reactive groups: 1

Topological Properties
Globularity: 0.204548	Sterimol/B1: 2.37868	Sterimol/B2: 3.95178	Sterimol/B3: 4.61839
Sterimol/B4: 9.43936	Sterimol/L: 13.4677

Surface and Volume Properties
Accessible surface: 547.128	Positive charged surface: 323.416	Negative charged surface: 223.712	Volume: 305.625
Hydrophobic surface: 450.041	Hydrophilic surface: 97.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.