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NCID-ZINC04744087

 MMsINC code: MMs02399784
Type: Neutral
Formula: C21H26O3
SMILES:   O=C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h8-10,15-17,19H,4-7,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.436 g/mol  logS: -4.36036  SlogP: 3.6785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121793  Sterimol/B1: 2.68886  Sterimol/B2: 3.52401  Sterimol/B3: 3.73257
  Sterimol/B4: 6.28915  Sterimol/L: 15.1364 
 
 Surface and Volume Properties
  Accessible surface: 508.571  Positive charged surface: 316.004  Negative charged surface: 192.567  Volume: 320.875
  Hydrophobic surface: 381.048  Hydrophilic surface: 127.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.