PUBCHEM-ZINC04700365

MMsINC code: MMs03160002

• Type: Neutral
• Formula: C₂₁H₂₃NO₄
• SMILES: O(Cc1ccccc1)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C21H23NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,22,23)(H,24,25)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=73.6725 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.418 g/mol
• logS: -4.49687
• SlogP: 4.3615
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344998
• Sterimol/B1: 2.83992
• Sterimol/B2: 4.47783
• Sterimol/B3: 4.62705
• Sterimol/B4: 5.13429
• Sterimol/L: 20.372

Surface and Volume Properties

• Accessible surface: 643.736
• Positive charged surface: 406.617
• Negative charged surface: 237.119
• Volume: 342.125
• Hydrophobic surface: 530.802
• Hydrophilic surface: 112.934

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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