NCID-ZINC04468920

MMsINC code: MMs02388748

• Type: Ionized
• Formula: C₂₃H₂₇O₈-
• SMILES: O1C(C2CCC3(CC=C(CCC23OC(=O)C)C(OC)=O)C1=O)(\C=C\C=C(/C(=O)[O-])\C)C
• InChI: InChI=1/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/p-1/b10-5+,14-6+/t17-,21-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=68.0654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.461 g/mol
• logS: -3.47295
• SlogP: 1.5359
• Reactive groups: 0

Topological Properties

• Globularity: 0.280004
• Sterimol/B1: 4.42783
• Sterimol/B2: 5.1585
• Sterimol/B3: 5.95241
• Sterimol/B4: 7.31555
• Sterimol/L: 15.2265

Surface and Volume Properties

• Accessible surface: 644.471
• Positive charged surface: 395.772
• Negative charged surface: 248.699
• Volume: 403
• Hydrophobic surface: 431.419
• Hydrophilic surface: 213.052

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1