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MDPI-ZINC04266275

 MMsINC code: MMs02185604
Type: Ionized
Formula: C17H25O3-
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C17H26O3/c1-10(2)8-11(15(19)20)9-12-13-6-7-17(5,14(12)18)16(13,3)4/h9-11,13H,6-8H2,1-5H3,(H,19,20)/p-1/b12-9+/t11-,13+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.384 g/mol  logS: -4.28455  SlogP: 2.3502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180002  Sterimol/B1: 2.80253  Sterimol/B2: 2.83557  Sterimol/B3: 5.78233
  Sterimol/B4: 6.61575  Sterimol/L: 13.1698 
 
 Surface and Volume Properties
  Accessible surface: 502.39  Positive charged surface: 323.406  Negative charged surface: 178.984  Volume: 293
  Hydrophobic surface: 320.922  Hydrophilic surface: 181.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02185603
MDPI-ZINC04266275