PUBCHEM-ZINC02540752

MMsINC code: MMs02896536

• Type: Neutral
• Formula: C₂₀H₃₁NO₅
• SMILES: O(C(Cc1ccccc1)C(O)=O)CC(NC(OC(C)(C)C)=O)C(CC)C
• InChI: InChI=1/C20H31NO5/c1-6-14(2)16(21-19(24)26-20(3,4)5)13-25-17(18(22)23)12-15-10-8-7-9-11-15/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,21,24)(H,22,23)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=82.9565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.47 g/mol
• logS: -4.03538
• SlogP: 3.63827
• Reactive groups: 0

Topological Properties

• Globularity: 0.120279
• Sterimol/B1: 2.11906
• Sterimol/B2: 2.21111
• Sterimol/B3: 5.8916
• Sterimol/B4: 9.53905
• Sterimol/L: 16.6478

Surface and Volume Properties

• Accessible surface: 639.342
• Positive charged surface: 428.438
• Negative charged surface: 210.904
• Volume: 374.375
• Hydrophobic surface: 444.727
• Hydrophilic surface: 194.615

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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