PUBCHEM-ZINC06234567

MMsINC code: MMs03628091

• Type: Neutral
• Formula: C₁₄H₁₉NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)c2ccccc2C)C1O
• InChI: InChI=1/C14H19NO6/c1-7-4-2-3-5-8(7)13(19)15-10-12(18)11(17)9(6-16)21-14(10)20/h2-5,9-12,14,16-18,20H,6H2,1H3,(H,15,19)/t9-,10-,11+,12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=104.094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.307 g/mol
• logS: -1.36698
• SlogP: -1.47528
• Reactive groups: 0

Topological Properties

• Globularity: 0.07227
• Sterimol/B1: 2.16065
• Sterimol/B2: 2.803
• Sterimol/B3: 4.1172
• Sterimol/B4: 6.42937
• Sterimol/L: 15.7515

Surface and Volume Properties

• Accessible surface: 514.819
• Positive charged surface: 349.934
• Negative charged surface: 164.885
• Volume: 268.125
• Hydrophobic surface: 316.203
• Hydrophilic surface: 198.616

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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