CHEMSTAR-ZINC04016151

MMsINC code: MMs01087281

• Type: Ionized
• Formula: C₂₉H₃₈NO₄-
• SMILES: O1C(/C(=C/C=C/C2C=CC3C(CCC3)C2C(=O)c2[nH]ccc2)/CC)C(CCC1C(C(=O)[O-])C)C
• InChI: InChI=1/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/p-1/b10-5+,20-8-/t18-,19-,21-,22-,23-,25+,26+,28-/m0/s1

Potential Energy
Epot(MMFF94)=56.4445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.626 g/mol
• logS: -5.90356
• SlogP: 4.8782
• Reactive groups: 0

Topological Properties

• Globularity: 0.186228
• Sterimol/B1: 2.34195
• Sterimol/B2: 3.12043
• Sterimol/B3: 8.18924
• Sterimol/B4: 9.23808
• Sterimol/L: 17.9545

Surface and Volume Properties

• Accessible surface: 777.89
• Positive charged surface: 524.555
• Negative charged surface: 253.335
• Volume: 482.125
• Hydrophobic surface: 570.679
• Hydrophilic surface: 207.211

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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