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SPECS-ZINC04612022

 MMsINC code: MMs03939705
Type: Neutral
Formula: C23H30O6
SMILES:   O(C(=O)C)C1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17+,18+,20+,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.487 g/mol  logS: -3.97497  SlogP: 2.1284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13175  Sterimol/B1: 2.82345  Sterimol/B2: 3.39475  Sterimol/B3: 4.56364
  Sterimol/B4: 7.07555  Sterimol/L: 16.6722 
 
 Surface and Volume Properties
  Accessible surface: 597.019  Positive charged surface: 380.496  Negative charged surface: 216.523  Volume: 377.375
  Hydrophobic surface: 387.643  Hydrophilic surface: 209.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.