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MMsINC code: MMs02219018

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O(C(C(CC)(CC)CC)c1ccccc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C22H26O4/c1-4-22(5-2,6-3)19(16-12-8-7-9-13-16)26-21(25)18-15-11-10-14-17(18)20(23)24/h7-15,19H,4-6H2,1-3H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.418 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -5.98209	SlogP: 5.5948	Reactive groups: 0

Topological Properties
Globularity: 0.29072	Sterimol/B1: 2.55107	Sterimol/B2: 4.56735	Sterimol/B3: 6.50313
Sterimol/B4: 6.97734	Sterimol/L: 13.6615

Surface and Volume Properties
Accessible surface: 590.102	Positive charged surface: 345.458	Negative charged surface: 244.644	Volume: 355.75
Hydrophobic surface: 448.863	Hydrophilic surface: 141.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02219019
NCID-ZINC01555265