IBS-ZINC02139800

MMsINC code: MMs01794635

• Type: Neutral
• Formula: C₁₅H₂₀NO₇P
• SMILES: P(O)(=O)(CCC(NC(=O)Cc1ccccc1)C(O)=O)CCC(O)=O
• InChI: InChI=1/C15H20NO7P/c17-13(10-11-4-2-1-3-5-11)16-12(15(20)21)6-8-24(22,23)9-7-14(18)19/h1-5,12H,6-10H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=37.6705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.299 g/mol
• logS: -1.08895
• SlogP: -0.13653
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461557
• Sterimol/B1: 2.42185
• Sterimol/B2: 3.11437
• Sterimol/B3: 4.21749
• Sterimol/B4: 8.48313
• Sterimol/L: 18.4808

Surface and Volume Properties

• Accessible surface: 621.658
• Positive charged surface: 367.373
• Negative charged surface: 254.285
• Volume: 315.875
• Hydrophobic surface: 339.509
• Hydrophilic surface: 282.149

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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