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ENAMINE-ZINC05015333

 MMsINC code: MMs01574542
Type: Neutral
Formula: C21H29NO3
SMILES:   O(C(=O)C1(CCCC1)c1ccccc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H29NO3/c1-16-9-5-6-12-18(16)22-19(23)15-25-20(24)21(13-7-8-14-21)17-10-3-2-4-11-17/h2-4,10-11,16,18H,5-9,12-15H2,1H3,(H,22,23)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -5.0055  SlogP: 3.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646882  Sterimol/B1: 2.51058  Sterimol/B2: 2.60076  Sterimol/B3: 4.61535
  Sterimol/B4: 8.4111  Sterimol/L: 15.7297 
 
 Surface and Volume Properties
  Accessible surface: 626.705  Positive charged surface: 426.637  Negative charged surface: 200.068  Volume: 352.375
  Hydrophobic surface: 556.002  Hydrophilic surface: 70.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.