MMsINC Database Search


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MMsINC code: MMs00623287

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

o1cccc1C(OC(C(=O)c1cc(C)c(cc1)C)c1ccccc1)=O

InChI:

InChI=1/C21H18O4/c1-14-10-11-17(13-15(14)2)19(22)20(16-7-4-3-5-8-16)25-21(23)18-9-6-12-24-18/h3-13,20H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6146 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.33317	SlogP: 4.77294	Reactive groups: 0

Topological Properties
Globularity: 0.118071	Sterimol/B1: 2.7565	Sterimol/B2: 3.73429	Sterimol/B3: 5.1333
Sterimol/B4: 7.1794	Sterimol/L: 16.8316

Surface and Volume Properties
Accessible surface: 605.452	Positive charged surface: 314.027	Negative charged surface: 291.425	Volume: 326.25
Hydrophobic surface: 533.485	Hydrophilic surface: 71.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.