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NCID-ZINC04416904

 MMsINC code: MMs02386592
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(OC(=O)C)CC1)CC3)C
InChI:   InChI=1/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18+,19+,20+,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -5.48617  SlogP: 4.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855799  Sterimol/B1: 2.43872  Sterimol/B2: 4.29067  Sterimol/B3: 4.43263
  Sterimol/B4: 5.55597  Sterimol/L: 19.8446 
 
 Surface and Volume Properties
  Accessible surface: 623.539  Positive charged surface: 429.59  Negative charged surface: 193.949  Volume: 377.25
  Hydrophobic surface: 515.169  Hydrophilic surface: 108.37
 
 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.