PUBCHEM-ZINC06049897

MMsINC code: MMs03514537

• Type: Neutral
• Formula: C₁₉H₂₇NO₅
• SMILES: O1C(=CC(CC1OCCCCO)C(C)C)C(=O)Nc1ccccc1O
• InChI: InChI=1/C19H27NO5/c1-13(2)14-11-17(25-18(12-14)24-10-6-5-9-21)19(23)20-15-7-3-4-8-16(15)22/h3-4,7-8,11,13-14,18,21-22H,5-6,9-10,12H2,1-2H3,(H,20,23)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=71.9574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.427 g/mol
• logS: -3.81981
• SlogP: 3.0223
• Reactive groups: 0

Topological Properties

• Globularity: 0.11348
• Sterimol/B1: 2.18891
• Sterimol/B2: 2.38926
• Sterimol/B3: 5.69136
• Sterimol/B4: 12.0082
• Sterimol/L: 15.6599

Surface and Volume Properties

• Accessible surface: 638.188
• Positive charged surface: 454.81
• Negative charged surface: 183.378
• Volume: 344
• Hydrophobic surface: 453.67
• Hydrophilic surface: 184.518

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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