MMsINC Database Search


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MMsINC code: MMs01509457

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O(C)c1cc2c(cc1C(Oc1ccc(cc1)C(=O)C)=O)cccc2

InChI:

InChI=1/C20H16O4/c1-13(21)14-7-9-17(10-8-14)24-20(22)18-11-15-5-3-4-6-16(15)12-19(18)23-2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.407 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.73947	SlogP: 4.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0370501	Sterimol/B1: 2.66384	Sterimol/B2: 4.4554	Sterimol/B3: 4.70587
Sterimol/B4: 6.38751	Sterimol/L: 18.4915

Surface and Volume Properties
Accessible surface: 576.027	Positive charged surface: 345.205	Negative charged surface: 222.225	Volume: 307.375
Hydrophobic surface: 505.682	Hydrophilic surface: 70.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.