PUBCHEM-ZINC02010268

MMsINC code: MMs02848657

• Type: Neutral
• Formula: C₁₄H₂₅NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCN(CCCCc1ccccc1)C
• InChI: InChI=1/C14H25NO7P2/c1-15(11-6-5-9-13-7-3-2-4-8-13)12-10-14(16,23(17,18)19)24(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)

Potential Energy
Epot(MMFF94)=-10.4824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.302 g/mol
• logS: -0.8069
• SlogP: -0.80773
• Reactive groups: 0

Topological Properties

• Globularity: 0.0459988
• Sterimol/B1: 1.969
• Sterimol/B2: 3.58938
• Sterimol/B3: 3.64002
• Sterimol/B4: 6.88979
• Sterimol/L: 19.2128

Surface and Volume Properties

• Accessible surface: 628.059
• Positive charged surface: 396.821
• Negative charged surface: 231.238
• Volume: 332.375
• Hydrophobic surface: 370.506
• Hydrophilic surface: 257.553

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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