PUBCHEM-ZINC05117019

MMsINC code: MMs03204642

• Type: Neutral
• Formula: C₁₂H₁₃Cl₂N₂O₇P
• SMILES: Clc1cc2n(cnc2cc1Cl)C1OC(COP(O)(O)=O)C(O)C1O
• InChI: InChI=1/C12H13Cl2N2O7P/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(18)10(17)9(23-12)3-22-24(19,20)21/h1-2,4,9-12,17-18H,3H2,(H2,19,20,21)/t9-,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=4.71647 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: 0.0508998
• Sterimol/B1: 2.38837
• Sterimol/B2: 2.81949
• Sterimol/B3: 3.85482
• Sterimol/B4: 7.13098
• Sterimol/L: 17.3757

Surface and Volume Properties

• Accessible surface: 582.62
• Positive charged surface: 287.118
• Negative charged surface: 295.503
• Volume: 297.625
• Hydrophobic surface: 315.476
• Hydrophilic surface: 267.144

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