PUBCHEM-ZINC05783300

MMsINC code: MMs03384257

• Type: Neutral
• Formula: C₂₀H₂₇NO₃
• SMILES: O(Cc1ccccc1)C(=O)NC1C=CCC(CCCCC)C1C=O
• InChI: InChI=1/C20H27NO3/c1-2-3-5-11-17-12-8-13-19(18(17)14-22)21-20(23)24-15-16-9-6-4-7-10-16/h4,6-10,13-14,17-19H,2-3,5,11-12,15H2,1H3,(H,21,23)/t17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=21.7648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.44 g/mol
• logS: -5.02476
• SlogP: 4.5193
• Reactive groups: 1

Topological Properties

• Globularity: 0.0694079
• Sterimol/B1: 2.19853
• Sterimol/B2: 4.08783
• Sterimol/B3: 4.29758
• Sterimol/B4: 8.19884
• Sterimol/L: 18.1187

Surface and Volume Properties

• Accessible surface: 647.076
• Positive charged surface: 429.791
• Negative charged surface: 217.285
• Volume: 343.125
• Hydrophobic surface: 495.291
• Hydrophilic surface: 151.785

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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