ENAMINE-ZINC05076837

MMsINC code: MMs01584143

• Type: Neutral
• Formula: C₂₀H₂₁NO₄
• SMILES: Oc1cc(ccc1)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
• InChI: InChI=1/C20H21NO4/c1-13(25-20(24)15-8-4-9-16(22)12-15)19(23)21-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12-13,18,22H,5,7,11H2,1H3,(H,21,23)/t13-,18-/m1/s1

Potential Energy
Epot(MMFF94)=77.5539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.391 g/mol
• logS: -4.5732
• SlogP: 3.22677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648042
• Sterimol/B1: 2.14106
• Sterimol/B2: 4.31793
• Sterimol/B3: 5.39565
• Sterimol/B4: 5.97829
• Sterimol/L: 17.8039

Surface and Volume Properties

• Accessible surface: 605.232
• Positive charged surface: 369.674
• Negative charged surface: 235.558
• Volume: 327.25
• Hydrophobic surface: 469.962
• Hydrophilic surface: 135.27

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