PUBCHEM-ZINC03995581

MMsINC code: MMs03086434

• 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/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=87.3383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.334 g/mol
• logS: -1.2612
• SlogP: 0.9731
• Reactive groups: 0

Topological Properties

• Globularity: 0.187445
• Sterimol/B1: 2.87138
• Sterimol/B2: 4.44055
• Sterimol/B3: 4.69647
• Sterimol/B4: 6.2992
• Sterimol/L: 14.8746

Surface and Volume Properties

• Accessible surface: 544.429
• Positive charged surface: 349.83
• Negative charged surface: 194.6
• Volume: 286.875
• Hydrophobic surface: 241.609
• Hydrophilic surface: 302.82

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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