NCID-ZINC05215378

MMsINC code: MMs02449559

• Type: Neutral
• Formula: C₂₄H₂₅NO₇
• SMILES: O1C(C)C(O)C(N)CC1OC1c2c(CCC1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
• InChI: InChI=1/C24H25NO7/c1-10-20(26)14(25)9-16(31-10)32-15-8-4-7-13-17(15)24(30)19-18(23(13)29)21(27)11-5-2-3-6-12(11)22(19)28/h2-3,5-6,10,14-16,20,26,29-30H,4,7-9,25H2,1H3/t10-,14+,15+,16-,20-/m0/s1

Potential Energy
Epot(MMFF94)=124.117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.464 g/mol
• logS: -4.05472
• SlogP: 2.18577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565556
• Sterimol/B1: 2.28386
• Sterimol/B2: 5.4448
• Sterimol/B3: 6.02851
• Sterimol/B4: 6.20679
• Sterimol/L: 17.3119

Surface and Volume Properties

• Accessible surface: 652.835
• Positive charged surface: 452.265
• Negative charged surface: 200.571
• Volume: 396.75
• Hydrophobic surface: 423.758
• Hydrophilic surface: 229.077

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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