NCID-ZINC05179565

MMsINC code: MMs02445982

• Type: Neutral
• Formula: C₁₃H₁₉NO₇
• SMILES: OC(=O)C1CCCCC1C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C13H19NO7/c15-10(16)6-5-9(13(20)21)14-11(17)7-3-1-2-4-8(7)12(18)19/h7-9H,1-6H2,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t7-,8+,9+/m1/s1

Potential Energy
Epot(MMFF94)=25.6436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.295 g/mol
• logS: -0.9301
• SlogP: 0.3116
• Reactive groups: 0

Topological Properties

• Globularity: 0.159758
• Sterimol/B1: 2.98453
• Sterimol/B2: 3.52933
• Sterimol/B3: 4.77266
• Sterimol/B4: 6.44653
• Sterimol/L: 13.4769

Surface and Volume Properties

• Accessible surface: 506.519
• Positive charged surface: 341.713
• Negative charged surface: 164.807
• Volume: 262.5
• Hydrophobic surface: 232.903
• Hydrophilic surface: 273.616

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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