MMsINC Database Search


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MMsINC code: MMs00683251

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(=O)C)C)c2C)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H20O5/c1-12-19(25-14(3)13(2)22)10-9-17-18(11-20(23)26-21(12)17)15-5-7-16(24-4)8-6-15/h5-11,14H,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.07 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.47564	SlogP: 3.52791	Reactive groups: 0

Topological Properties
Globularity: 0.063787	Sterimol/B1: 3.18356	Sterimol/B2: 3.97377	Sterimol/B3: 4.26274
Sterimol/B4: 8.0754	Sterimol/L: 16.41

Surface and Volume Properties
Accessible surface: 616.985	Positive charged surface: 389.535	Negative charged surface: 227.45	Volume: 336.875
Hydrophobic surface: 489.083	Hydrophilic surface: 127.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.