CHEMBRIDGE-ZINC02836792

MMsINC code: MMs00723049

• Type: Neutral
• Formula: C₂₁H₂₃NO₆
• SMILES: O(CC(=O)Nc1ccc(OC(=O)C)cc1C(O)=O)c1ccccc1C(CC)C
• InChI: InChI=1/C21H23NO6/c1-4-13(2)16-7-5-6-8-19(16)27-12-20(24)22-18-10-9-15(28-14(3)23)11-17(18)21(25)26/h5-11,13H,4,12H2,1-3H3,(H,22,24)(H,25,26)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=110.981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.416 g/mol
• logS: -5.46074
• SlogP: 3.8411
• Reactive groups: 0

Topological Properties

• Globularity: 0.0423648
• Sterimol/B1: 1.969
• Sterimol/B2: 2.40408
• Sterimol/B3: 4.87605
• Sterimol/B4: 8.90525
• Sterimol/L: 18.5699

Surface and Volume Properties

• Accessible surface: 682.277
• Positive charged surface: 422.849
• Negative charged surface: 259.427
• Volume: 365
• Hydrophobic surface: 477.042
• Hydrophilic surface: 205.235

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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