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PUBCHEM-ZINC05275830

 MMsINC code: MMs03230096
Type: Neutral
Formula: C21H30O4
SMILES:   O=C1CCC2(C3C(C4CCC(C(OC)=O)C4(CC3)C)CCC2=C1)CO
InChI:   InChI=1/C21H30O4/c1-20-9-8-17-15(16(20)5-6-18(20)19(24)25-2)4-3-13-11-14(23)7-10-21(13,17)12-22/h11,15-18,22H,3-10,12H2,1-2H3/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)=120.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -4.61496  SlogP: 3.2799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200745  Sterimol/B1: 2.30304  Sterimol/B2: 4.23039  Sterimol/B3: 4.94728
  Sterimol/B4: 5.96436  Sterimol/L: 15.1032 
 
 Surface and Volume Properties
  Accessible surface: 548.947  Positive charged surface: 402.781  Negative charged surface: 146.166  Volume: 340.75
  Hydrophobic surface: 418.054  Hydrophilic surface: 130.893
 
 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.