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PUBCHEM-ZINC06202562

MMsINC code: MMs03610137

Type: Ionized
Formula: C₂₂H₂₉O₅-

SMILES:

O(C(=O)CCC(=O)[O-])C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C

InChI:

InChI=1/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/p-1/t15-,16+,17+,18+,19+,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6611 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.469 g/mol	logS: -4.57969	SlogP: 2.5701	Reactive groups: 1

Topological Properties
Globularity: 0.0708984	Sterimol/B1: 2.36978	Sterimol/B2: 4.53971	Sterimol/B3: 4.74749
Sterimol/B4: 5.083	Sterimol/L: 19.5867

Surface and Volume Properties
Accessible surface: 618.276	Positive charged surface: 417.337	Negative charged surface: 200.939	Volume: 363
Hydrophobic surface: 434.016	Hydrophilic surface: 184.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 6

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:

MMs03610136
PUBCHEM-ZINC06202562