MMsINC Database Search


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MMsINC code: MMs00717713

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2c(ccc(OC\C=C\c3ccccc3)c2C)C(=CC1=O)CC

InChI:

InChI=1/C21H20O3/c1-3-17-14-20(22)24-21-15(2)19(12-11-18(17)21)23-13-7-10-16-8-5-4-6-9-16/h4-12,14H,3,13H2,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0419 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.10119	SlogP: 4.79962	Reactive groups: 0

Topological Properties
Globularity: 0.0263088	Sterimol/B1: 2.02575	Sterimol/B2: 2.47763	Sterimol/B3: 4.0722
Sterimol/B4: 7.0384	Sterimol/L: 18.6232

Surface and Volume Properties
Accessible surface: 603.941	Positive charged surface: 352.761	Negative charged surface: 251.18	Volume: 325.875
Hydrophobic surface: 501.042	Hydrophilic surface: 102.899

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