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NCID-ZINC04994984

 MMsINC code: MMs02425877
Type: Neutral
Formula: C24H34O5
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)(C3)C)C)C(=O)
C
InChI:   InChI=1/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -4.4098  SlogP: 3.7701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195642  Sterimol/B1: 2.2338  Sterimol/B2: 2.99544  Sterimol/B3: 5.79338
  Sterimol/B4: 6.91709  Sterimol/L: 15.9856 
 
 Surface and Volume Properties
  Accessible surface: 574.356  Positive charged surface: 371.737  Negative charged surface: 202.618  Volume: 387.75
  Hydrophobic surface: 427.691  Hydrophilic surface: 146.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.