MMsINC Database Search


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MMsINC code: MMs00612159

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCc1ccc(OC)cc1)c2C

InChI:

InChI=1/C21H20O4/c1-13-19(24-12-14-6-8-15(23-2)9-7-14)11-10-17-16-4-3-5-18(16)21(22)25-20(13)17/h6-11H,3-5,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.144 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.56066	SlogP: 4.70552	Reactive groups: 0

Topological Properties
Globularity: 0.0367696	Sterimol/B1: 2.26396	Sterimol/B2: 3.48203	Sterimol/B3: 3.85033
Sterimol/B4: 6.37819	Sterimol/L: 19.5956

Surface and Volume Properties
Accessible surface: 606.242	Positive charged surface: 409.115	Negative charged surface: 197.127	Volume: 326.25
Hydrophobic surface: 535.447	Hydrophilic surface: 70.795

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.