PUBCHEM-ZINC02598922

MMsINC code: MMs02905671

• Type: Ionized
• Formula: C₂₃H₂₆NO₅-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)CC(=O)[O-])CC(C)C
• InChI: InChI=1/C23H27NO5/c1-14(2)11-20(21(25)12-22(26)27)24-23(28)29-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-21,25H,11-13H2,1-2H3,(H,24,28)(H,26,27)/p-1/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=40.2604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.463 g/mol
• logS: -5.58773
• SlogP: 2.4407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769681
• Sterimol/B1: 2.00567
• Sterimol/B2: 3.87489
• Sterimol/B3: 6.10797
• Sterimol/B4: 7.46345
• Sterimol/L: 17.6145

Surface and Volume Properties

• Accessible surface: 693.877
• Positive charged surface: 397.725
• Negative charged surface: 284.771
• Volume: 389
• Hydrophobic surface: 502.562
• Hydrophilic surface: 191.315

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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