PUBCHEM-ZINC03870555

MMsINC code: MMs03079718

• 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)=166.772 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: 0.0592722
• Sterimol/B1: 2.32793
• Sterimol/B2: 4.9915
• Sterimol/B3: 5.42188
• Sterimol/B4: 9.34385
• Sterimol/L: 17.2835

Surface and Volume Properties

• Accessible surface: 742.23
• Positive charged surface: 504.984
• Negative charged surface: 237.246
• Volume: 454.125
• Hydrophobic surface: 476.146
• Hydrophilic surface: 266.084

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