PUBCHEM-ZINC06202592

MMsINC code: MMs03610175

• 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

Potential Energy
Epot(MMFF94)=66.3968 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: 0.0811314
• Sterimol/B1: 2.27041
• Sterimol/B2: 4.41571
• Sterimol/B3: 4.60966
• Sterimol/B4: 4.95094
• Sterimol/L: 19.2451

Surface and Volume Properties

• Accessible surface: 621.564
• Positive charged surface: 417.641
• Negative charged surface: 203.923
• Volume: 364.875
• Hydrophobic surface: 433.634
• Hydrophilic surface: 187.93

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