PUBCHEM-ZINC05132136

MMsINC code: MMs03207093

• Type: Neutral
• Formula: C₁₅H₂₁NO₆
• SMILES: OC(=O)C1NCC(/C(=C/C\C=C(/C(O)=O)\C)/C)C1CC(O)=O
• InChI: InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5-/t10-,11+,13-/m0/s1

Potential Energy
Epot(MMFF94)=94.9412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.334 g/mol
• logS: -1.07638
• SlogP: 1.1172
• Reactive groups: 0

Topological Properties

• Globularity: 0.180103
• Sterimol/B1: 2.30022
• Sterimol/B2: 4.04389
• Sterimol/B3: 6.13209
• Sterimol/B4: 6.93103
• Sterimol/L: 13.9292

Surface and Volume Properties

• Accessible surface: 535.939
• Positive charged surface: 337.12
• Negative charged surface: 198.818
• Volume: 285.375
• Hydrophobic surface: 246.611
• Hydrophilic surface: 289.328

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