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PUBCHEM-ZINC05821113

 MMsINC code: MMs03400140
Type: Ionized
Formula: C25H33O5-
SMILES:   O1c2c(C3C(CCC(=C3)C)C1(C)C)c(OC(=O)CCC(=O)[O-])cc(c2)CCCCC
InChI:   InChI=1/C25H34O5/c1-5-6-7-8-17-14-20(29-23(28)12-11-22(26)27)24-18-13-16(2)9-10-19(18)25(3,4)30-21(24)15-17/h13-15,18-19H,5-12H2,1-4H3,(H,26,27)/p-1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.534 g/mol  logS: -6.50773  SlogP: 4.46567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960445  Sterimol/B1: 3.89177  Sterimol/B2: 4.71346  Sterimol/B3: 6.82756
  Sterimol/B4: 7.30665  Sterimol/L: 18.0065 
 
 Surface and Volume Properties
  Accessible surface: 722.339  Positive charged surface: 487.575  Negative charged surface: 234.764  Volume: 423.25
  Hydrophobic surface: 537.892  Hydrophilic surface: 184.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03400139
PUBCHEM-ZINC05821113