MMsINC Database Search


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MMsINC code: MMs00586726

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(ccc(OC(C(=O)c3ccccc3)C)c2)C(=CC1=O)CC

InChI:

InChI=1/C20H18O4/c1-3-14-11-19(21)24-18-12-16(9-10-17(14)18)23-13(2)20(22)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.041 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.09346	SlogP: 4.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0435648	Sterimol/B1: 3.40476	Sterimol/B2: 3.58645	Sterimol/B3: 3.6608
Sterimol/B4: 6.51494	Sterimol/L: 17.5016

Surface and Volume Properties
Accessible surface: 577.366	Positive charged surface: 315.232	Negative charged surface: 262.134	Volume: 311.375
Hydrophobic surface: 430.383	Hydrophilic surface: 146.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.