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NCID-ZINC01678714

 MMsINC code: MMs02313407
Type: Neutral
Formula: C21H18BrNO4
SMILES:   Brc1cc-2c(cc1NC(=O)C1CCCCC1C(O)=O)C(=O)c1c-2cccc1
InChI:   InChI=1/C21H18BrNO4/c22-17-9-15-11-5-1-2-6-12(11)19(24)16(15)10-18(17)23-20(25)13-7-3-4-8-14(13)21(26)27/h1-2,5-6,9-10,13-14H,3-4,7-8H2,(H,23,25)(H,26,27)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.282 g/mol  logS: -6.62267  SlogP: 4.49  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568608  Sterimol/B1: 3.69824  Sterimol/B2: 3.71917  Sterimol/B3: 4.96257
  Sterimol/B4: 5.45994  Sterimol/L: 17.9892 
 
 Surface and Volume Properties
  Accessible surface: 624.291  Positive charged surface: 322.884  Negative charged surface: 288.964  Volume: 352
  Hydrophobic surface: 487.413  Hydrophilic surface: 136.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02313408
NCID-ZINC01678714