ASINEX-ZINC04950135

MMsINC code: MMs00411004

• Type: Neutral
• Formula: C₁₈H₂₃NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OC=1C=CC=2C(OC(=O)CC=2C)C=1
• InChI: InChI=1/C18H23NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-4,6,12-13,15-18,20,23-24H,5,7H2,1-2H3,(H,19,21)/t12-,13-,15+,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=122.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.381 g/mol
• logS: -1.86669
• SlogP: -0.9676
• Reactive groups: 0

Topological Properties

• Globularity: 0.114276
• Sterimol/B1: 2.56397
• Sterimol/B2: 3.74729
• Sterimol/B3: 4.91735
• Sterimol/B4: 6.78964
• Sterimol/L: 14.8961

Surface and Volume Properties

• Accessible surface: 614.769
• Positive charged surface: 425.075
• Negative charged surface: 189.694
• Volume: 336.5
• Hydrophobic surface: 395.202
• Hydrophilic surface: 219.567

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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