PUBCHEM-ZINC03869926

MMsINC code: MMs03079061

• 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)=-0.571587 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: 0.0679041
• Sterimol/B1: 2.93982
• Sterimol/B2: 3.86851
• Sterimol/B3: 5.53982
• Sterimol/B4: 7.28999
• Sterimol/L: 16.2533

Surface and Volume Properties

• Accessible surface: 640.309
• Positive charged surface: 416.079
• Negative charged surface: 224.23
• Volume: 315
• Hydrophobic surface: 207.396
• Hydrophilic surface: 432.913

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