ENAMINE-ZINC05182995

MMsINC code: MMs01595357

• Type: Neutral
• Formula: C₂₁H₂₃NO₄
• SMILES: O(C(=O)c1ccc(cc1)CO)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C21H23NO4/c1-14(26-21(25)17-11-9-15(13-23)10-12-17)20(24)22-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,14,19,23H,4,6,8,13H2,1H3,(H,22,24)/t14-,19-/m1/s1

Potential Energy
Epot(MMFF94)=82.5038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.418 g/mol
• logS: -4.70617
• SlogP: 3.27987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0581794
• Sterimol/B1: 2.14381
• Sterimol/B2: 3.58065
• Sterimol/B3: 6.01184
• Sterimol/B4: 6.26857
• Sterimol/L: 18.8615

Surface and Volume Properties

• Accessible surface: 632.804
• Positive charged surface: 402.593
• Negative charged surface: 230.212
• Volume: 346.125
• Hydrophobic surface: 485.089
• Hydrophilic surface: 147.715

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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