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NCID-ZINC04775247

 MMsINC code: MMs02403991
Type: Neutral
Formula: C21H29ClO3
SMILES:   ClCC12C3C(C4CCC(=O)C4(CC3)C)CC=C1CC(OC(=O)C)CC2
InChI:   InChI=1/C21H29ClO3/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.913 g/mol  logS: -3.62671  SlogP: 4.6689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0818632  Sterimol/B1: 3.54725  Sterimol/B2: 3.72374  Sterimol/B3: 4.43846
  Sterimol/B4: 4.70538  Sterimol/L: 16.9315 
 
 Surface and Volume Properties
  Accessible surface: 562.427  Positive charged surface: 363.807  Negative charged surface: 198.62  Volume: 346.125
  Hydrophobic surface: 423.775  Hydrophilic surface: 138.652
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.