CHEMDIV-ZINC02325177

MMsINC code: MMs00873846

• Type: Neutral
• Formula: C₁₅H₁₉NO₅
• SMILES: OC(=O)c1ccccc1NC(=O)CCC(CCC)C(O)=O
• InChI: InChI=1/C15H19NO5/c1-2-5-10(14(18)19)8-9-13(17)16-12-7-4-3-6-11(12)15(20)21/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=52.254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.319 g/mol
• logS: -2.75003
• SlogP: 2.6044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0214845
• Sterimol/B1: 2.9229
• Sterimol/B2: 3.05162
• Sterimol/B3: 4.07125
• Sterimol/B4: 5.69369
• Sterimol/L: 17.0319

Surface and Volume Properties

• Accessible surface: 538.898
• Positive charged surface: 356.533
• Negative charged surface: 182.365
• Volume: 274.375
• Hydrophobic surface: 324.658
• Hydrophilic surface: 214.24

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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