PUBCHEM-ZINC01352959

MMsINC code: MMs02798725

• Type: Neutral
• Formula: C₂₂H₂₇NO₃
• SMILES: O(C)c1ccccc1C(N1CCCCC1C(O)=O)c1ccc(cc1C)C
• InChI: InChI=1/C22H27NO3/c1-15-11-12-17(16(2)14-15)21(18-8-4-5-10-20(18)26-3)23-13-7-6-9-19(23)22(24)25/h4-5,8,10-12,14,19,21H,6-7,9,13H2,1-3H3,(H,24,25)/t19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=167.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.462 g/mol
• logS: -4.77244
• SlogP: 4.43604
• Reactive groups: 0

Topological Properties

• Globularity: 0.341828
• Sterimol/B1: 3.32539
• Sterimol/B2: 3.6303
• Sterimol/B3: 5.49347
• Sterimol/B4: 7.74173
• Sterimol/L: 13.6941

Surface and Volume Properties

• Accessible surface: 589.437
• Positive charged surface: 410.58
• Negative charged surface: 178.857
• Volume: 354.5
• Hydrophobic surface: 523.371
• Hydrophilic surface: 66.066

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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