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CHEMDIV-ZINC00233242

 MMsINC code: MMs00844824
Type: Neutral
Formula: C14H15Cl2NO3
SMILES:   Clc1cc(Cl)ccc1NC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C14H15Cl2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.184 g/mol  logS: -4.14717  SlogP: 3.8229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194884  Sterimol/B1: 2.46908  Sterimol/B2: 4.67159  Sterimol/B3: 4.94299
  Sterimol/B4: 6.12081  Sterimol/L: 13.7639 
 
 Surface and Volume Properties
  Accessible surface: 500.853  Positive charged surface: 250.836  Negative charged surface: 250.018  Volume: 267.75
  Hydrophobic surface: 407.756  Hydrophilic surface: 93.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00844825
CHEMDIV-ZINC00233242