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MMsINC code: MMs03710210

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O(C)c1ccc(cc1COc1cc2CCCCc2cc1)\C=C\C(O)=O

InChI:

InChI=1/C21H22O4/c1-24-20-10-6-15(7-11-21(22)23)12-18(20)14-25-19-9-8-16-4-2-3-5-17(16)13-19/h6-13H,2-5,14H2,1H3,(H,22,23)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2706 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.605	SlogP: 4.51714	Reactive groups: 0

Topological Properties
Globularity: 0.0112268	Sterimol/B1: 2.47061	Sterimol/B2: 2.93651	Sterimol/B3: 2.97693
Sterimol/B4: 10.6232	Sterimol/L: 18.1855

Surface and Volume Properties
Accessible surface: 633.986	Positive charged surface: 414.879	Negative charged surface: 219.108	Volume: 334.125
Hydrophobic surface: 522.692	Hydrophilic surface: 111.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03710211
PUBCHEM-ZINC06406485