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NCID-ZINC00004501

 MMsINC code: MMs02212869
Type: Ionized
Formula: C12H11Cl2N2O4-
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H11Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-18H,3H2/q-1/t9-,10+,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.136 g/mol  logS: -2.80328  SlogP: 1.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11463  Sterimol/B1: 2.62182  Sterimol/B2: 3.71549  Sterimol/B3: 3.90845
  Sterimol/B4: 6.27247  Sterimol/L: 14.6556 
 
 Surface and Volume Properties
  Accessible surface: 478.083  Positive charged surface: 223.033  Negative charged surface: 255.051  Volume: 250.875
  Hydrophobic surface: 332.275  Hydrophilic surface: 145.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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
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MMs02212868
NCID-ZINC00004501