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MMsINC code: MMs02329553

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

O(CCCCCOc1ccc(cc1)CC(O)=O)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C21H24O6/c22-20(23)14-16-4-8-18(9-5-16)26-12-2-1-3-13-27-19-10-6-17(7-11-19)15-21(24)25/h4-11H,1-3,12-15H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5492 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -3.94703	SlogP: 3.56884	Reactive groups: 0

Topological Properties
Globularity: 0.0164148	Sterimol/B1: 3.03369	Sterimol/B2: 3.20944	Sterimol/B3: 4.00411
Sterimol/B4: 4.71053	Sterimol/L: 24.2625

Surface and Volume Properties
Accessible surface: 704.168	Positive charged surface: 466.283	Negative charged surface: 237.885	Volume: 357.75
Hydrophobic surface: 502.06	Hydrophilic surface: 202.108

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02329554
NCID-ZINC01699483