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NCID-ZINC04946547

 MMsINC code: MMs02418203
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)COC(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C23H32O5/c1-14(24)27-13-21(26)28-20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,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)=124.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -5.49031  SlogP: 3.9932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0753985  Sterimol/B1: 3.78002  Sterimol/B2: 3.79367  Sterimol/B3: 4.38554
  Sterimol/B4: 6.01963  Sterimol/L: 19.235 
 
 Surface and Volume Properties
  Accessible surface: 635.643  Positive charged surface: 425.449  Negative charged surface: 210.194  Volume: 382
  Hydrophobic surface: 481.851  Hydrophilic surface: 153.792
 
 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.