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NCID-ZINC04974248

 MMsINC code: MMs02422229
Type: Neutral
Formula: C21H32O3
SMILES:   OC(=O)C1(C2CC=C3C(CC(CO)C(=C3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C21H32O3/c1-13(2)16-10-14-6-7-18-20(3,17(14)11-15(16)12-22)8-5-9-21(18,4)19(23)24/h6,10,13,15,17-18,22H,5,7-9,11-12H2,1-4H3,(H,23,24)/t15-,17-,18+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.60777  SlogP: 4.4246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224754  Sterimol/B1: 3.75091  Sterimol/B2: 4.48464  Sterimol/B3: 4.5826
  Sterimol/B4: 5.15788  Sterimol/L: 13.7595 
 
 Surface and Volume Properties
  Accessible surface: 530.94  Positive charged surface: 400.69  Negative charged surface: 130.249  Volume: 340.75
  Hydrophobic surface: 370.207  Hydrophilic surface: 160.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02422230
NCID-ZINC04974248