PUBCHEM-ZINC05117018

MMsINC code: MMs03204640

• Type: Neutral
• Formula: C₁₂H₁₃Cl₂N₂O₇P
• SMILES: Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1OP(O)(O)=O
• InChI: InChI=1/C12H13Cl2N2O7P/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(23-24(19,20)21)10(18)9(3-17)22-12/h1-2,4,9-12,17-18H,3H2,(H2,19,20,21)/t9-,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=2.1168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.123 g/mol
• logS: -2.51934
• SlogP: 0.0969
• Reactive groups: 0

Topological Properties

• Globularity: 0.11542
• Sterimol/B1: 2.55754
• Sterimol/B2: 3.13566
• Sterimol/B3: 4.66185
• Sterimol/B4: 7.46727
• Sterimol/L: 15.0527

Surface and Volume Properties

• Accessible surface: 548.296
• Positive charged surface: 285.295
• Negative charged surface: 263.001
• Volume: 294.875
• Hydrophobic surface: 301.996
• Hydrophilic surface: 246.3

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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