IBS-ZINC02139801

MMsINC code: MMs01794637

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=37.1899 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: 0.0442424
• Sterimol/B1: 2.47232
• Sterimol/B2: 3.03544
• Sterimol/B3: 4.2557
• Sterimol/B4: 8.53239
• Sterimol/L: 18.2771

Surface and Volume Properties

• Accessible surface: 621.483
• Positive charged surface: 366.374
• Negative charged surface: 255.11
• Volume: 314.625
• Hydrophobic surface: 339.347
• Hydrophilic surface: 282.136

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