MMsINC Database Search


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MMsINC code: MMs01557271

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)COC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6938 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.37842	SlogP: 3.77126	Reactive groups: 0

Topological Properties
Globularity: 0.00671943	Sterimol/B1: 2.36705	Sterimol/B2: 2.51245	Sterimol/B3: 3.02136
Sterimol/B4: 7.58788	Sterimol/L: 18.2645

Surface and Volume Properties
Accessible surface: 582.919	Positive charged surface: 318.689	Negative charged surface: 264.23	Volume: 313.5
Hydrophobic surface: 475.91	Hydrophilic surface: 107.009

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.