PUBCHEM-ZINC05239567

MMsINC code: MMs03226913

• Type: Neutral
• Formula: C₁₈H₂₇NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc(ccc1C(C)C)C
• InChI: InChI=1/C18H27NO6/c1-9(2)12-6-5-10(3)7-13(12)24-18-15(19-11(4)21)17(23)16(22)14(8-20)25-18/h5-7,9,14-18,20,22-23H,8H2,1-4H3,(H,19,21)/t14-,15-,16+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=103.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.415 g/mol
• logS: -2.84461
• SlogP: 0.44092
• Reactive groups: 0

Topological Properties

• Globularity: 0.429271
• Sterimol/B1: 2.41039
• Sterimol/B2: 4.35058
• Sterimol/B3: 7.56611
• Sterimol/B4: 7.95839
• Sterimol/L: 12.2089

Surface and Volume Properties

• Accessible surface: 609.002
• Positive charged surface: 417.9
• Negative charged surface: 191.101
• Volume: 340.75
• Hydrophobic surface: 400.74
• Hydrophilic surface: 208.262

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