PUBCHEM-ZINC02512262

MMsINC code: MMs02891084

• Type: Neutral
• Formula: C₁₈H₂₁NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1c2c(ccc1)cccc2
• InChI: InChI=1/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14-,15-,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=116.894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.367 g/mol
• logS: -3.05766
• SlogP: 0.1623
• Reactive groups: 0

Topological Properties

• Globularity: 0.113544
• Sterimol/B1: 2.18231
• Sterimol/B2: 2.91291
• Sterimol/B3: 4.25608
• Sterimol/B4: 10.4555
• Sterimol/L: 14.2223

Surface and Volume Properties

• Accessible surface: 573.759
• Positive charged surface: 368.254
• Negative charged surface: 193.59
• Volume: 319.25
• Hydrophobic surface: 412.326
• Hydrophilic surface: 161.433

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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