MMsINC Database Search


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MMsINC code: MMs01261554

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C(=O)c1cc(cc(c1)C)C)CC(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H22O3/c1-12-6-13(2)10-17(9-12)20(22)23-11-18(21)19-15(4)7-14(3)8-16(19)5/h6-10H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3248 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -6.23546	SlogP: 4.2684	Reactive groups: 0

Topological Properties
Globularity: 0.084127	Sterimol/B1: 2.15439	Sterimol/B2: 4.05095	Sterimol/B3: 5.47626
Sterimol/B4: 7.08888	Sterimol/L: 18.2141

Surface and Volume Properties
Accessible surface: 610.368	Positive charged surface: 358.729	Negative charged surface: 251.639	Volume: 323
Hydrophobic surface: 548.219	Hydrophilic surface: 62.149

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.