IBS-ZINC04029317

MMsINC code: MMs01875872

• Type: Neutral
• Formula: C₁₆H₂₄NO₆P
• SMILES: P(O)(O)(=O)CCCCCCC(NC(=O)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C16H24NO6P/c18-15(12-13-8-4-3-5-9-13)17-14(16(19)20)10-6-1-2-7-11-24(21,22)23/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,18)(H,19,20)(H2,21,22,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=1.18635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.343 g/mol
• logS: -2.2411
• SlogP: 0.85647
• Reactive groups: 0

Topological Properties

• Globularity: 0.03538
• Sterimol/B1: 2.25194
• Sterimol/B2: 2.98224
• Sterimol/B3: 4.22813
• Sterimol/B4: 8.88133
• Sterimol/L: 19.7409

Surface and Volume Properties

• Accessible surface: 659.971
• Positive charged surface: 414.646
• Negative charged surface: 245.325
• Volume: 328.75
• Hydrophobic surface: 407.666
• Hydrophilic surface: 252.305

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