VITASM-ZINC04590174

MMsINC code: MMs03953216

• Type: Ionized
• Formula: C₂₀H₂₆NO₅-
• SMILES: O(C(=O)CC(NC(=O)C1CCCCC1C(=O)[O-])c1cc(ccc1C)C)C
• InChI: InChI=1/C20H27NO5/c1-12-8-9-13(2)16(10-12)17(11-18(22)26-3)21-19(23)14-6-4-5-7-15(14)20(24)25/h8-10,14-15,17H,4-7,11H2,1-3H3,(H,21,23)(H,24,25)/p-1/t14-,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=16.4199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.43 g/mol
• logS: -4.12101
• SlogP: 1.67564
• Reactive groups: 1

Topological Properties

• Globularity: 0.276826
• Sterimol/B1: 2.35869
• Sterimol/B2: 2.41681
• Sterimol/B3: 6.69859
• Sterimol/B4: 10.706
• Sterimol/L: 13.424

Surface and Volume Properties

• Accessible surface: 615.751
• Positive charged surface: 414.742
• Negative charged surface: 201.008
• Volume: 352
• Hydrophobic surface: 512.366
• Hydrophilic surface: 103.385

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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