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NCID-ZINC01678714

 MMsINC code: MMs02313408
Type: Ionized
Formula: C21H17BrNO4-
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)/p-1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=60.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.274 g/mol  logS: -6.88312  SlogP: 3.1553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267651  Sterimol/B1: 3.2087  Sterimol/B2: 3.76434  Sterimol/B3: 4.93368
  Sterimol/B4: 5.12859  Sterimol/L: 18.4402 
 
 Surface and Volume Properties
  Accessible surface: 602.583  Positive charged surface: 307.286  Negative charged surface: 285.095  Volume: 351.625
  Hydrophobic surface: 480.957  Hydrophilic surface: 121.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02313407
NCID-ZINC01678714