PUBCHEM-ZINC03870553

MMsINC code: MMs03079714

• Type: Neutral
• Formula: C₂₇H₂₉NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C
• InChI: InChI=1/C27H29NO9/c1-11-23(30)16(28)8-19(36-11)37-18-10-27(34,12(2)29)9-13-7-15-22(25(32)20(13)18)26(33)21-14(24(15)31)5-4-6-17(21)35-3/h4-7,11,16,18-19,23,30,32,34H,8-10,28H2,1-3H3/t11-,16+,18+,19-,23-,27-/m0/s1

Potential Energy
Epot(MMFF94)=169.004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.527 g/mol
• logS: -4.40145
• SlogP: 1.41877
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589515
• Sterimol/B1: 2.32083
• Sterimol/B2: 4.76323
• Sterimol/B3: 5.41838
• Sterimol/B4: 9.26047
• Sterimol/L: 17.2299

Surface and Volume Properties

• Accessible surface: 749.877
• Positive charged surface: 515.565
• Negative charged surface: 234.312
• Volume: 454.25
• Hydrophobic surface: 486.53
• Hydrophilic surface: 263.347

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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