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NCID-ZINC04900325

 MMsINC code: MMs02414871
Type: Neutral
Formula: C21H30O4
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(O)C(=CC(=O)CC1)CC3
InChI:   InChI=1/C21H30O4/c1-3-19(23)25-18-7-6-16-15-5-4-13-12-14(22)8-11-21(13,24)17(15)9-10-20(16,18)2/h12,15-18,24H,3-11H2,1-2H3/t15-,16+,17-,18-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.24242  SlogP: 3.5649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961797  Sterimol/B1: 3.03588  Sterimol/B2: 3.20517  Sterimol/B3: 4.77581
  Sterimol/B4: 5.67989  Sterimol/L: 17.3206 
 
 Surface and Volume Properties
  Accessible surface: 570.706  Positive charged surface: 403.695  Negative charged surface: 167.011  Volume: 344.875
  Hydrophobic surface: 437.447  Hydrophilic surface: 133.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.