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NCID-ZINC04744019

 MMsINC code: MMs02399751
Type: Neutral
Formula: C21H29ClO3
SMILES:   ClC1CC2C3CCC(=O)C3(CCC2=C2CCC(OC(=O)C)CC12C)C
InChI:   InChI=1/C21H29ClO3/c1-12(23)25-13-4-5-16-14-8-9-20(2)17(6-7-19(20)24)15(14)10-18(22)21(16,3)11-13/h13,15,17-18H,4-11H2,1-3H3/t13-,15+,17-,18+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.913 g/mol  logS: -2.94043  SlogP: 5.2313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118665  Sterimol/B1: 3.53101  Sterimol/B2: 4.07217  Sterimol/B3: 4.3977
  Sterimol/B4: 5.06293  Sterimol/L: 16.2007 
 
 Surface and Volume Properties
  Accessible surface: 557.027  Positive charged surface: 349.112  Negative charged surface: 207.915  Volume: 345.75
  Hydrophobic surface: 407.471  Hydrophilic surface: 149.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.