PUBCHEM-ZINC06046752

MMsINC code: MMs03512997

• Type: Neutral
• Formula: C₁₃H₁₇NO₅
• SMILES: O(C(=O)CNC(=O)C1C2CC(C=C2)C1C(O)=O)CC
• InChI: InChI=1/C13H17NO5/c1-2-19-9(15)6-14-12(16)10-7-3-4-8(5-7)11(10)13(17)18/h3-4,7-8,10-11H,2,5-6H2,1H3,(H,14,16)(H,17,18)/t7-,8+,10+,11+/m1/s1

Potential Energy
Epot(MMFF94)=47.4793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.281 g/mol
• logS: -0.83897
• SlogP: 0.1886
• Reactive groups: 1

Topological Properties

• Globularity: 0.0557933
• Sterimol/B1: 3.31779
• Sterimol/B2: 3.60605
• Sterimol/B3: 3.97087
• Sterimol/B4: 5.29459
• Sterimol/L: 15.733

Surface and Volume Properties

• Accessible surface: 500.457
• Positive charged surface: 349.156
• Negative charged surface: 151.3
• Volume: 245.875
• Hydrophobic surface: 291.718
• Hydrophilic surface: 208.739

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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