IBS-ZINC02139853

MMsINC code: MMs01794660

• Type: Neutral
• Formula: C₁₃H₁₈NO₆P
• SMILES: P(O)(O)(=O)CCCC(NC(=O)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C13H18NO6P/c15-12(9-10-5-2-1-3-6-10)14-11(13(16)17)7-4-8-21(18,19)20/h1-3,5-6,11H,4,7-9H2,(H,14,15)(H,16,17)(H2,18,19,20)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=2.05012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.262 g/mol
• logS: -1.32234
• SlogP: -0.31383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612086
• Sterimol/B1: 2.81822
• Sterimol/B2: 3.42038
• Sterimol/B3: 4.2263
• Sterimol/B4: 7.51273
• Sterimol/L: 16.2666

Surface and Volume Properties

• Accessible surface: 567.149
• Positive charged surface: 332.029
• Negative charged surface: 235.12
• Volume: 277.875
• Hydrophobic surface: 312.538
• Hydrophilic surface: 254.611

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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