PUBCHEM-ZINC05759682

MMsINC code: MMs03373410

• Type: Neutral
• Formula: C₁₅H₂₃N₂O₆P
• SMILES: P(O)(O)(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C15H23N2O6P/c1-10(2)8-12(17-24(21,22)23)14(18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,18)(H,19,20)(H3,17,21,22,23)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=-15.7537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.331 g/mol
• logS: -2.17551
• SlogP: -0.17473
• Reactive groups: 0

Topological Properties

• Globularity: 0.248915
• Sterimol/B1: 2.40331
• Sterimol/B2: 5.9515
• Sterimol/B3: 5.99908
• Sterimol/B4: 6.43764
• Sterimol/L: 12.6826

Surface and Volume Properties

• Accessible surface: 563.922
• Positive charged surface: 318.296
• Negative charged surface: 245.627
• Volume: 321
• Hydrophobic surface: 292.78
• Hydrophilic surface: 271.142

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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