PUBCHEM-ZINC06487133

MMsINC code: MMs03761931

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=80.9852 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: 0.0643429
• Sterimol/B1: 2.08883
• Sterimol/B2: 2.47145
• Sterimol/B3: 3.91556
• Sterimol/B4: 8.17905
• Sterimol/L: 15.8015

Surface and Volume Properties

• Accessible surface: 550.71
• Positive charged surface: 372.558
• Negative charged surface: 178.151
• Volume: 296.125
• Hydrophobic surface: 235.309
• Hydrophilic surface: 315.401

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