SIAL-ZINC04521465

MMsINC code: MMs03916596

• 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)=95.0791 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: 0.0749121
• Sterimol/B1: 2.92905
• Sterimol/B2: 3.16492
• Sterimol/B3: 3.83049
• Sterimol/B4: 5.68975
• Sterimol/L: 15.5643

Surface and Volume Properties

• Accessible surface: 523.168
• Positive charged surface: 338.723
• Negative charged surface: 184.445
• Volume: 284.25
• Hydrophobic surface: 239.775
• Hydrophilic surface: 283.393

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