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NCID-ZINC04428523

 MMsINC code: MMs02386851
Type: Neutral
Formula: C21H32O3
SMILES:   O=C1CC2CCC3C4CCC(C(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h13,15-18H,4-12H2,1-3H3/t13-,15-,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)=119.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -6.1676  SlogP: 4.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106121  Sterimol/B1: 2.0156  Sterimol/B2: 3.63645  Sterimol/B3: 5.14792
  Sterimol/B4: 5.69422  Sterimol/L: 16.2041 
 
 Surface and Volume Properties
  Accessible surface: 541.878  Positive charged surface: 401.258  Negative charged surface: 140.619  Volume: 336.75
  Hydrophobic surface: 444.617  Hydrophilic surface: 97.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.