PUBCHEM-ZINC06467685

MMsINC code: MMs03749405

• Type: Neutral
• Formula: C₂₀H₂₉NO₃
• SMILES: O(C(Cc1ccccc1)C(\C=C(/C=C/C(N)C(C(O)=O)C)\C)C)C
• InChI: InChI=1/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12-/t15-,16+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=94.7211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.456 g/mol
• logS: -3.07262
• SlogP: 3.43067
• Reactive groups: 0

Topological Properties

• Globularity: 0.11001
• Sterimol/B1: 2.21863
• Sterimol/B2: 2.97138
• Sterimol/B3: 6.28725
• Sterimol/B4: 6.92572
• Sterimol/L: 17.7012

Surface and Volume Properties

• Accessible surface: 639.236
• Positive charged surface: 429.975
• Negative charged surface: 209.261
• Volume: 350.125
• Hydrophobic surface: 457.957
• Hydrophilic surface: 181.279

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1