ASINEX-ZINC04959429

MMsINC code: MMs00413550

• Type: Neutral
• Formula: C₂₂H₂₁NO₃
• SMILES: O(CC=C)c1ccccc1C1Nc2c(cc(cc2)C(O)=O)C2C1CC=C2
• InChI: InChI=1/C22H21NO3/c1-2-12-26-20-9-4-3-6-17(20)21-16-8-5-7-15(16)18-13-14(22(24)25)10-11-19(18)23-21/h2-7,9-11,13,15-16,21,23H,1,8,12H2,(H,24,25)/t15-,16+,21-/m0/s1

Potential Energy
Epot(MMFF94)=151.808 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: 0.195988
• Sterimol/B1: 2.40172
• Sterimol/B2: 3.9461
• Sterimol/B3: 4.50669
• Sterimol/B4: 7.43465
• Sterimol/L: 14.8083

Surface and Volume Properties

• Accessible surface: 522.696
• Positive charged surface: 332.567
• Negative charged surface: 190.129
• Volume: 331.75
• Hydrophobic surface: 354.382
• Hydrophilic surface: 168.314

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