ENAMINE-ZINC04926423

MMsINC code: MMs01565329

• Type: Neutral
• Formula: C₁₉H₂₅NO₅
• SMILES: O1CCOc2c1cc(cc2)C(OCC(=O)NC1CCCC(C)C1C)=O
• InChI: InChI=1/C19H25NO5/c1-12-4-3-5-15(13(12)2)20-18(21)11-25-19(22)14-6-7-16-17(10-14)24-9-8-23-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,20,21)/t12-,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=77.2915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.411 g/mol
• logS: -4.37691
• SlogP: 2.5555
• Reactive groups: 0

Topological Properties

• Globularity: 0.028997
• Sterimol/B1: 2.82597
• Sterimol/B2: 3.18359
• Sterimol/B3: 4.12827
• Sterimol/B4: 5.28387
• Sterimol/L: 20.3934

Surface and Volume Properties

• Accessible surface: 626.316
• Positive charged surface: 452.202
• Negative charged surface: 174.114
• Volume: 335.125
• Hydrophobic surface: 492.596
• Hydrophilic surface: 133.72

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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