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NCID-ZINC04805160

 MMsINC code: MMs02409007
Type: Neutral
Formula: C23H32O3
SMILES:   O1C(CCC1=O)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C23H32O3/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(20-7-8-21(25)26-20)23(17,2)12-10-18(16)22/h13,16-20H,3-12H2,1-2H3/t16-,17+,18+,19-,20+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -6.63744  SlogP: 4.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278619  Sterimol/B1: 2.22472  Sterimol/B2: 3.02355  Sterimol/B3: 6.40151
  Sterimol/B4: 7.19625  Sterimol/L: 13.0391 
 
 Surface and Volume Properties
  Accessible surface: 555.349  Positive charged surface: 371.305  Negative charged surface: 184.043  Volume: 356
  Hydrophobic surface: 410.354  Hydrophilic surface: 144.995
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.