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PUBCHEM-ZINC01072593

 MMsINC code: MMs02764117
Type: Neutral
Formula: C23H34O5
SMILES:   O1CCOC12CC1(C3(OC3CC3C4CCC(O)(C(=O)C)C4(CCC13)C)CC2)C
InChI:   InChI=1/C23H34O5/c1-14(24)22(25)7-5-16-15-12-18-23(28-18)9-8-21(26-10-11-27-21)13-20(23,3)17(15)4-6-19(16,22)2/h15-18,25H,4-13H2,1-3H3/t15-,16-,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)=264.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.81643  SlogP: 3.2236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139491  Sterimol/B1: 2.3843  Sterimol/B2: 3.71364  Sterimol/B3: 4.07264
  Sterimol/B4: 7.54187  Sterimol/L: 14.0149 
 
 Surface and Volume Properties
  Accessible surface: 561.316  Positive charged surface: 406.681  Negative charged surface: 154.636  Volume: 371.125
  Hydrophobic surface: 459.787  Hydrophilic surface: 101.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.