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NCID-ZINC04900327

 MMsINC code: MMs02414873
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)=96.6503 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: 0.253733  Sterimol/B1: 2.52177  Sterimol/B2: 3.3531  Sterimol/B3: 5.00971
  Sterimol/B4: 8.94131  Sterimol/L: 13.7613 
 
 Surface and Volume Properties
  Accessible surface: 556.631  Positive charged surface: 392.573  Negative charged surface: 164.058  Volume: 341.125
  Hydrophobic surface: 430.549  Hydrophilic surface: 126.082
 
 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.