CHEMDIV-ZINC04035567

MMsINC code: MMs00923796

• Type: Neutral
• Formula: C₂₀H₂₃NO₄
• SMILES: O(C(=O)c1cc2C3C(CC=C3)C(Nc2cc1)C(O)=O)C1CCCCC1
• InChI: InChI=1/C20H23NO4/c22-19(23)18-15-8-4-7-14(15)16-11-12(9-10-17(16)21-18)20(24)25-13-5-2-1-3-6-13/h4,7,9-11,13-15,18,21H,1-3,5-6,8H2,(H,22,23)/t14-,15+,18+/m0/s1

Potential Energy
Epot(MMFF94)=77.1585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.407 g/mol
• logS: -3.70139
• SlogP: 3.7145
• Reactive groups: 0

Topological Properties

• Globularity: 0.0687375
• Sterimol/B1: 2.71752
• Sterimol/B2: 2.85192
• Sterimol/B3: 4.80427
• Sterimol/B4: 6.4404
• Sterimol/L: 17.5996

Surface and Volume Properties

• Accessible surface: 594.346
• Positive charged surface: 406.624
• Negative charged surface: 187.722
• Volume: 326
• Hydrophobic surface: 428.555
• Hydrophilic surface: 165.791

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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