NCID-ZINC01724802

MMsINC code: MMs02348732

• Type: Neutral
• Formula: C₁₄H₁₇NO₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC(O)=O)C)C(O)=O
• InChI: InChI=1/C14H17NO6/c1-9(7-11(16)17)12(13(18)19)15-14(20)21-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=32.2756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.291 g/mol
• logS: -1.88497
• SlogP: 1.7432
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625264
• Sterimol/B1: 1.969
• Sterimol/B2: 3.50949
• Sterimol/B3: 5.05318
• Sterimol/B4: 5.14755
• Sterimol/L: 17.3894

Surface and Volume Properties

• Accessible surface: 538.826
• Positive charged surface: 322.138
• Negative charged surface: 216.688
• Volume: 266.625
• Hydrophobic surface: 298.88
• Hydrophilic surface: 239.946

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1