NCID-ZINC05437433

MMsINC code: MMs02462015

• Type: Neutral
• Formula: C₂₄H₂₅NO₇
• SMILES: O1C(C)C(O)C(N)CC1OC1Cc2c(CC1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
• InChI: InChI=1/C24H25NO7/c1-10-20(26)16(25)9-17(31-10)32-11-6-7-14-15(8-11)24(30)19-18(23(14)29)21(27)12-4-2-3-5-13(12)22(19)28/h2-5,10-11,16-17,20,26,29-30H,6-9,25H2,1H3/t10-,11-,16-,17+,20+/m1/s1

Potential Energy
Epot(MMFF94)=115.838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.464 g/mol
• logS: -3.91442
• SlogP: 1.57014
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658942
• Sterimol/B1: 2.16229
• Sterimol/B2: 3.21819
• Sterimol/B3: 5.95537
• Sterimol/B4: 6.52676
• Sterimol/L: 20.515

Surface and Volume Properties

• Accessible surface: 686.984
• Positive charged surface: 470.157
• Negative charged surface: 216.827
• Volume: 396.5
• Hydrophobic surface: 438.496
• Hydrophilic surface: 248.488

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