PUBCHEM-ZINC06389759

MMsINC code: MMs03702024

• Type: Neutral
• Formula: C₁₄H₂₄N₃O₇P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNCCCCC(N)C(O)=O)(O)(O)=O
• InChI: InChI=1/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=-27.0909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.334 g/mol
• logS: 0.09415
• SlogP: -0.30338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547096
• Sterimol/B1: 2.14599
• Sterimol/B2: 2.83863
• Sterimol/B3: 4.04364
• Sterimol/B4: 10.8094
• Sterimol/L: 16.6353

Surface and Volume Properties

• Accessible surface: 663.07
• Positive charged surface: 445.34
• Negative charged surface: 217.73
• Volume: 330
• Hydrophobic surface: 278.237
• Hydrophilic surface: 384.833

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0