PUBCHEM-ZINC06415445

MMsINC code: MMs03716480

• 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)=95.4232 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: 0.200504
• Sterimol/B1: 3.14814
• Sterimol/B2: 3.2938
• Sterimol/B3: 4.51465
• Sterimol/B4: 8.75307
• Sterimol/L: 14.6109

Surface and Volume Properties

• Accessible surface: 574.054
• Positive charged surface: 386.423
• Negative charged surface: 187.632
• Volume: 334.375
• Hydrophobic surface: 443.041
• Hydrophilic surface: 131.013

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