PUBCHEM-ZINC03744592

MMsINC code: MMs03067869

• Type: Neutral
• Formula: C₂₁H₂₅NO₃
• SMILES: O(CC)c1ccc(cc1)C(N1CCCC1C(O)=O)c1ccccc1C
• InChI: InChI=1/C21H25NO3/c1-3-25-17-12-10-16(11-13-17)20(18-8-5-4-7-15(18)2)22-14-6-9-19(22)21(23)24/h4-5,7-8,10-13,19-20H,3,6,9,14H2,1-2H3,(H,23,24)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=107.569 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: 0.156464
• Sterimol/B1: 3.80299
• Sterimol/B2: 4.71834
• Sterimol/B3: 5.68787
• Sterimol/B4: 5.82874
• Sterimol/L: 14.8539

Surface and Volume Properties

• Accessible surface: 591.439
• Positive charged surface: 399.746
• Negative charged surface: 191.693
• Volume: 341.875
• Hydrophobic surface: 496.672
• Hydrophilic surface: 94.767

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