NCID-ZINC05618480

MMsINC code: MMs02480877

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=118.44 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: 0.183686
• Sterimol/B1: 2.59483
• Sterimol/B2: 3.88401
• Sterimol/B3: 4.6412
• Sterimol/B4: 8.47693
• Sterimol/L: 14.4201

Surface and Volume Properties

• Accessible surface: 559.74
• Positive charged surface: 378.034
• Negative charged surface: 181.706
• Volume: 330.5
• Hydrophobic surface: 432.366
• Hydrophilic surface: 127.374

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