ENAMINE-ZINC06595883

MMsINC code: MMs01682346

• Type: Neutral
• Formula: C₂₄H₃₁NO₅
• SMILES: O(CC)c1ccc(cc1COC(=O)CNC(=O)C12CC3CC(C1)CC(C2)C3)C(=O)C
• InChI: InChI=1/C24H31NO5/c1-3-29-21-5-4-19(15(2)26)9-20(21)14-30-22(27)13-25-23(28)24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,16-18H,3,6-8,10-14H2,1-2H3,(H,25,28)/t16-,17+,18-,24-

Potential Energy
Epot(MMFF94)=91.5886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.514 g/mol
• logS: -6.02691
• SlogP: 3.9301
• Reactive groups: 1

Topological Properties

• Globularity: 0.0287692
• Sterimol/B1: 2.09524
• Sterimol/B2: 3.62404
• Sterimol/B3: 3.62609
• Sterimol/B4: 10.857
• Sterimol/L: 18.797

Surface and Volume Properties

• Accessible surface: 724.063
• Positive charged surface: 516.91
• Negative charged surface: 207.153
• Volume: 405.25
• Hydrophobic surface: 587.031
• Hydrophilic surface: 137.032

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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