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PUBCHEM-ZINC06580524

 MMsINC code: MMs03807090
Type: Neutral
Formula: C11H15ClN2O
SMILES:   ClCCNC(=O)C(N)Cc1ccccc1
InChI:   InChI=1/C11H15ClN2O/c12-6-7-14-11(15)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.707 g/mol  logS: -2.04912  SlogP: 0.91137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0432889  Sterimol/B1: 2.89097  Sterimol/B2: 3.09168  Sterimol/B3: 3.44093
  Sterimol/B4: 4.84168  Sterimol/L: 15.5367 
 
 Surface and Volume Properties
  Accessible surface: 459.172  Positive charged surface: 257.898  Negative charged surface: 201.275  Volume: 220
  Hydrophobic surface: 299.796  Hydrophilic surface: 159.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03807091
PUBCHEM-ZINC06580524