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NCID-ZINC05783907

 MMsINC code: MMs02497559
Type: Neutral
Formula: C21H34O5
SMILES:   OC1CCC2C3C(CCC12C)C(C(O)=O)C(CC3)C(=O)COCCCC
InChI:   InChI=1/C21H34O5/c1-3-4-11-26-12-17(22)15-6-5-13-14(19(15)20(24)25)9-10-21(2)16(13)7-8-18(21)23/h13-16,18-19,23H,3-12H2,1-2H3,(H,24,25)/t13-,14+,15-,16+,18+,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.498 g/mol  logS: -3.51957  SlogP: 3.2864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119174  Sterimol/B1: 2.43438  Sterimol/B2: 4.1933  Sterimol/B3: 4.72056
  Sterimol/B4: 7.4108  Sterimol/L: 17.9689 
 
 Surface and Volume Properties
  Accessible surface: 630.167  Positive charged surface: 482.36  Negative charged surface: 147.807  Volume: 364.5
  Hydrophobic surface: 463.055  Hydrophilic surface: 167.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02497560
NCID-ZINC05783907