PUBCHEM-ZINC06491701

MMsINC code: MMs03765322

• Type: Neutral
• Formula: C₁₅H₂₅NO₆
• SMILES: OC(=O)C1NCC(C(CCCC(C(O)=O)C)C)C1CC(O)=O
• InChI: InChI=1/C15H25NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h8-11,13,16H,3-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10+,11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=112.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.366 g/mol
• logS: -1.56131
• SlogP: 1.277
• Reactive groups: 0

Topological Properties

• Globularity: 0.104502
• Sterimol/B1: 2.04874
• Sterimol/B2: 4.46103
• Sterimol/B3: 4.64876
• Sterimol/B4: 5.64343
• Sterimol/L: 17.1102

Surface and Volume Properties

• Accessible surface: 542.095
• Positive charged surface: 365.916
• Negative charged surface: 176.18
• Volume: 291.875
• Hydrophobic surface: 234.914
• Hydrophilic surface: 307.181

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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