PUBCHEM-ZINC06174782

MMsINC code: MMs03580832

• Type: Neutral
• Formula: C₂₀H₂₃NO₄
• SMILES: O(C)c1ccccc1C(N1CCCC1C(O)=O)c1cc(OC)ccc1
• InChI: InChI=1/C20H23NO4/c1-24-15-8-5-7-14(13-15)19(16-9-3-4-11-18(16)25-2)21-12-6-10-17(21)20(22)23/h3-5,7-9,11,13,17,19H,6,10,12H2,1-2H3,(H,22,23)/t17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=125.674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.407 g/mol
• logS: -3.67321
• SlogP: 3.4377
• Reactive groups: 0

Topological Properties

• Globularity: 0.271663
• Sterimol/B1: 3.56763
• Sterimol/B2: 5.36964
• Sterimol/B3: 5.4243
• Sterimol/B4: 6.42847
• Sterimol/L: 13.3065

Surface and Volume Properties

• Accessible surface: 562.062
• Positive charged surface: 419.881
• Negative charged surface: 142.181
• Volume: 331
• Hydrophobic surface: 498.503
• Hydrophilic surface: 63.559

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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