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SPECS-ZINC02068334

 MMsINC code: MMs03935540
Type: Neutral
Formula: C21H29Br2NO4
SMILES:   BrC1C2C3C(C(C2)C1Br)C(=O)N(CC(OC1CC(CCC1C(C)C)C)=O)C3=O
InChI:   InChI=1/C21H29Br2NO4/c1-9(2)11-5-4-10(3)6-14(11)28-15(25)8-24-20(26)16-12-7-13(17(16)21(24)27)19(23)18(12)22/h9-14,16-19H,4-8H2,1-3H3/t10-,11-,12-,13+,14-,16+,17-,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=96.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.274 g/mol  logS: -6.17214  SlogP: 4.6081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100024  Sterimol/B1: 2.3095  Sterimol/B2: 3.23094  Sterimol/B3: 5.49483
  Sterimol/B4: 7.85296  Sterimol/L: 16.0359 
 
 Surface and Volume Properties
  Accessible surface: 657.357  Positive charged surface: 353.586  Negative charged surface: 303.771  Volume: 412.375
  Hydrophobic surface: 369.843  Hydrophilic surface: 287.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.