MMsINC Database Search


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MMsINC code: MMs00505296

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(C3C(C(=O)C)(C3(C(=O)c3ccccc3)CC)C1=O)cccc2

InChI:

InChI=1/C21H18O4/c1-3-20(18(23)14-9-5-4-6-10-14)17-15-11-7-8-12-16(15)25-19(24)21(17,20)13(2)22/h4-12,17H,3H2,1-2H3/t17-,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.629 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -4.89252	SlogP: 3.5575	Reactive groups: 0

Topological Properties
Globularity: 0.435905	Sterimol/B1: 2.24357	Sterimol/B2: 3.41178	Sterimol/B3: 7.04833
Sterimol/B4: 7.61713	Sterimol/L: 13.4687

Surface and Volume Properties
Accessible surface: 535.71	Positive charged surface: 295.793	Negative charged surface: 239.917	Volume: 318.125
Hydrophobic surface: 448.973	Hydrophilic surface: 86.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.