PUBCHEM-ZINC01471332

MMsINC code: MMs02810869

• Type: Neutral
• Formula: C₁₈H₂₇NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1)C(CC)C
• InChI: InChI=1/C18H27NO6/c1-4-10(2)12-5-7-13(8-6-12)24-18-15(19-11(3)21)17(23)16(22)14(9-20)25-18/h5-8,10,14-18,20,22-23H,4,9H2,1-3H3,(H,19,21)/t10-,14+,15-,16+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=101.007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.415 g/mol
• logS: -3.19936
• SlogP: 0.5226
• Reactive groups: 0

Topological Properties

• Globularity: 0.112483
• Sterimol/B1: 3.92065
• Sterimol/B2: 4.30823
• Sterimol/B3: 4.71352
• Sterimol/B4: 6.17445
• Sterimol/L: 15.7226

Surface and Volume Properties

• Accessible surface: 620.834
• Positive charged surface: 429.773
• Negative charged surface: 191.061
• Volume: 339.625
• Hydrophobic surface: 407.231
• Hydrophilic surface: 213.603

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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