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MMsINC code: MMs03710211

Type: Ionized
Formula: C₂₁H₂₁O₄-

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)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1143 kcal/mol

Physical Properties
Molecular Weight: 337.395 g/mol	logS: -5.86545	SlogP: 3.18244	Reactive groups: 0

Topological Properties
Globularity: 0.0153491	Sterimol/B1: 2.44753	Sterimol/B2: 2.94084	Sterimol/B3: 2.95525
Sterimol/B4: 11.0363	Sterimol/L: 17.4338

Surface and Volume Properties
Accessible surface: 630.106	Positive charged surface: 407.886	Negative charged surface: 222.22	Volume: 336.875
Hydrophobic surface: 512.469	Hydrophilic surface: 117.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03710210
PUBCHEM-ZINC06406485