PUBCHEM-ZINC01464258

MMsINC code: MMs02809581

• Type: Neutral
• Formula: C₂₁H₂₉NO₆
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1OC1CCCCC1
• InChI: InChI=1/C21H29NO6/c1-13(23)22-17-18(24)19-16(27-21(17)26-15-10-6-3-7-11-15)12-25-20(28-19)14-8-4-2-5-9-14/h2,4-5,8-9,15-21,24H,3,6-7,10-12H2,1H3,(H,22,23)/t16-,17-,18-,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=90.0099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.464 g/mol
• logS: -3.43667
• SlogP: 2.1359
• Reactive groups: 0

Topological Properties

• Globularity: 0.210421
• Sterimol/B1: 2.44443
• Sterimol/B2: 3.21034
• Sterimol/B3: 6.34995
• Sterimol/B4: 9.10667
• Sterimol/L: 15.629

Surface and Volume Properties

• Accessible surface: 656.51
• Positive charged surface: 464.046
• Negative charged surface: 192.464
• Volume: 374
• Hydrophobic surface: 570.946
• Hydrophilic surface: 85.564

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1