NCID-ZINC04727171

MMsINC code: MMs02398876

• Type: Neutral
• Formula: C₂₀H₂₅NO₄
• SMILES: Oc1cc2CCC3C4CC\C(=N/OCC(O)=O)\C4(CCC3c2cc1)C
• InChI: InChI=1/C20H25NO4/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-25-11-19(23)24/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,23,24)/b21-18+/t15-,16+,17+,20-/m1/s1

Potential Energy
Epot(MMFF94)=153.929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.423 g/mol
• logS: -4.33597
• SlogP: 3.70547
• Reactive groups: 0

Topological Properties

• Globularity: 0.228534
• Sterimol/B1: 2.37794
• Sterimol/B2: 3.34239
• Sterimol/B3: 4.96751
• Sterimol/B4: 9.33278
• Sterimol/L: 14.6995

Surface and Volume Properties

• Accessible surface: 579.003
• Positive charged surface: 398.486
• Negative charged surface: 180.517
• Volume: 326
• Hydrophobic surface: 398.445
• Hydrophilic surface: 180.558

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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