PUBCHEM-ZINC06415478

MMsINC code: MMs03716517

• Type: Neutral
• Formula: C₂₀H₂₅NO₄
• SMILES: O=C1NC(C2C1(C(OC)=O)C(C=C(C)C2C)CO)Cc1ccccc1
• InChI: InChI=1/C20H25NO4/c1-12-9-15(11-22)20(19(24)25-3)17(13(12)2)16(21-18(20)23)10-14-7-5-4-6-8-14/h4-9,13,15-17,22H,10-11H2,1-3H3,(H,21,23)/t13-,15-,16-,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=87.9339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.423 g/mol
• logS: -2.793
• SlogP: 1.70757
• Reactive groups: 0

Topological Properties

• Globularity: 0.275122
• Sterimol/B1: 2.20068
• Sterimol/B2: 3.01486
• Sterimol/B3: 6.59075
• Sterimol/B4: 7.74938
• Sterimol/L: 14.4132

Surface and Volume Properties

• Accessible surface: 575.212
• Positive charged surface: 383.473
• Negative charged surface: 191.74
• Volume: 334.875
• Hydrophobic surface: 436.351
• Hydrophilic surface: 138.861

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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