PUBCHEM-ZINC03869928

MMsINC code: MMs03079065

• Type: Neutral
• Formula: C₁₂H₂₃N₂O₁₀P
• SMILES: P(OCC1OC(NCCCCC(N)C(O)=O)C(=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C12H23N2O10P/c13-6(12(18)19)3-1-2-4-14-11-10(17)9(16)8(15)7(24-11)5-23-25(20,21)22/h6-9,11,14-16H,1-5,13H2,(H,18,19)(H2,20,21,22)/t6-,7-,8+,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=3.34157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.294 g/mol
• logS: 0.66649
• SlogP: -3.7869
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744451
• Sterimol/B1: 2.97003
• Sterimol/B2: 4.12434
• Sterimol/B3: 5.31894
• Sterimol/B4: 7.14786
• Sterimol/L: 16.204

Surface and Volume Properties

• Accessible surface: 638.488
• Positive charged surface: 410.642
• Negative charged surface: 227.847
• Volume: 313.75
• Hydrophobic surface: 206.939
• Hydrophilic surface: 431.549

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0