ASINEX-ZINC04959434

MMsINC code: MMs00413558

• Type: Neutral
• Formula: C₂₂H₂₁NO₃
• SMILES: O(CC=C)c1ccc(cc1)C1Nc2c(cc(cc2)C(O)=O)C2C1CC=C2
• InChI: InChI=1/C22H21NO3/c1-2-12-26-16-9-6-14(7-10-16)21-18-5-3-4-17(18)19-13-15(22(24)25)8-11-20(19)23-21/h2-4,6-11,13,17-18,21,23H,1,5,12H2,(H,24,25)/t17-,18+,21+/m0/s1

Potential Energy
Epot(MMFF94)=118.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.414 g/mol
• logS: -4.13659
• SlogP: 4.8716
• Reactive groups: 0

Topological Properties

• Globularity: 0.142181
• Sterimol/B1: 2.51536
• Sterimol/B2: 3.45461
• Sterimol/B3: 5.13688
• Sterimol/B4: 7.64614
• Sterimol/L: 16.5786

Surface and Volume Properties

• Accessible surface: 588.034
• Positive charged surface: 370.936
• Negative charged surface: 217.098
• Volume: 334
• Hydrophobic surface: 385.991
• Hydrophilic surface: 202.043

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