PUBCHEM-ZINC02046974

MMsINC code: MMs02865207

• Type: Neutral
• Formula: C₁₀H₂₁N₂O₇P
• SMILES: P(OC(=O)NC(C(N)C)CCCCCC(O)=O)(O)(O)=O
• InChI: InChI=1/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-69.053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.259 g/mol
• logS: -0.29919
• SlogP: -0.514
• Reactive groups: 0

Topological Properties

• Globularity: 0.0397818
• Sterimol/B1: 3.07202
• Sterimol/B2: 3.10501
• Sterimol/B3: 3.62363
• Sterimol/B4: 7.99708
• Sterimol/L: 16.4077

Surface and Volume Properties

• Accessible surface: 552.039
• Positive charged surface: 359.977
• Negative charged surface: 192.062
• Volume: 265.75
• Hydrophobic surface: 201.541
• Hydrophilic surface: 350.498

Pharmacophoric Properties

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