PUBCHEM-ZINC03744384

MMsINC code: MMs03067813

• Type: Neutral
• Formula: C₂₁H₂₅NO₃
• SMILES: O(CC)c1ccccc1C(N1CCCC1C(O)=O)c1ccccc1C
• InChI: InChI=1/C21H25NO3/c1-3-25-19-13-7-6-11-17(19)20(16-10-5-4-9-15(16)2)22-14-8-12-18(22)21(23)24/h4-7,9-11,13,18,20H,3,8,12,14H2,1-2H3,(H,23,24)/t18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=127.25 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.435 g/mol
• logS: -4.42396
• SlogP: 4.12762
• Reactive groups: 0

Topological Properties

• Globularity: 0.474936
• Sterimol/B1: 2.33081
• Sterimol/B2: 5.65402
• Sterimol/B3: 5.96605
• Sterimol/B4: 7.21006
• Sterimol/L: 12.585

Surface and Volume Properties

• Accessible surface: 547.027
• Positive charged surface: 369.666
• Negative charged surface: 177.361
• Volume: 340
• Hydrophobic surface: 477.324
• Hydrophilic surface: 69.703

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