PUBCHEM-ZINC02020535

MMsINC code: MMs02855843

• Type: Neutral
• Formula: C₁₅H₂₁NO₅
• SMILES: OC(=O)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(O)=O
• InChI: InChI=1/C15H21NO5/c17-12(18)4-11(13(19)20)16-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H,16,21)(H,17,18)(H,19,20)/t8-,9+,10-,11-,15-/m1/s1

Potential Energy
Epot(MMFF94)=38.5249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.335 g/mol
• logS: -3.03458
• SlogP: 1.2469
• Reactive groups: 0

Topological Properties

• Globularity: 0.14592
• Sterimol/B1: 2.97316
• Sterimol/B2: 4.05697
• Sterimol/B3: 4.6998
• Sterimol/B4: 5.6449
• Sterimol/L: 12.5114

Surface and Volume Properties

• Accessible surface: 485.611
• Positive charged surface: 345.027
• Negative charged surface: 140.585
• Volume: 268.625
• Hydrophobic surface: 294.163
• Hydrophilic surface: 191.448

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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