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NCID-ZINC04900328

 MMsINC code: MMs02414874
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)=79.4594 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: 0.142291  Sterimol/B1: 2.47099  Sterimol/B2: 2.7521  Sterimol/B3: 5.56392
  Sterimol/B4: 6.90188  Sterimol/L: 16.9928 
 
 Surface and Volume Properties
  Accessible surface: 577.206  Positive charged surface: 398.12  Negative charged surface: 179.086  Volume: 345.875
  Hydrophobic surface: 442.26  Hydrophilic surface: 134.946
 
 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.