PUBCHEM-ZINC06614114

MMsINC code: MMs03819241

• Type: Neutral
• Formula: C₁₆H₂₁NO₄
• SMILES: OC(=O)C(CC=C)CC(=O)NC(Cc1ccccc1)CO
• InChI: InChI=1/C16H21NO4/c1-2-6-13(16(20)21)10-15(19)17-14(11-18)9-12-7-4-3-5-8-12/h2-5,7-8,13-14,18H,1,6,9-11H2,(H,17,19)(H,20,21)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=53.9674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.347 g/mol
• logS: -2.02923
• SlogP: 1.37317
• Reactive groups: 0

Topological Properties

• Globularity: 0.116757
• Sterimol/B1: 3.50577
• Sterimol/B2: 4.16185
• Sterimol/B3: 5.56862
• Sterimol/B4: 5.93841
• Sterimol/L: 14.9663

Surface and Volume Properties

• Accessible surface: 560.791
• Positive charged surface: 363.875
• Negative charged surface: 196.916
• Volume: 289.625
• Hydrophobic surface: 376.189
• Hydrophilic surface: 184.602

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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