MMsINC Database Search


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MMsINC code: MMs00629786

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

o1cccc1C(OC(C(=O)c1ccc(cc1)C)c1ccccc1)=O

InChI:

InChI=1/C20H16O4/c1-14-9-11-15(12-10-14)18(21)19(16-6-3-2-4-7-16)24-20(22)17-8-5-13-23-17/h2-13,19H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2986 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.85925	SlogP: 4.46452	Reactive groups: 0

Topological Properties
Globularity: 0.113005	Sterimol/B1: 2.66384	Sterimol/B2: 3.26481	Sterimol/B3: 4.52396
Sterimol/B4: 7.85975	Sterimol/L: 16.8538

Surface and Volume Properties
Accessible surface: 582.486	Positive charged surface: 295.973	Negative charged surface: 286.514	Volume: 308.875
Hydrophobic surface: 508.391	Hydrophilic surface: 74.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.