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NCID-ZINC05104562

 MMsINC code: MMs02440893
Type: Ionized
Formula: C20H31O2-
SMILES:   O=C([O-])C1(C2CCC3=C(CCC(C3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h13-14,17H,5-12H2,1-4H3,(H,21,22)/p-1/t14-,17+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.466 g/mol  logS: -6.34772  SlogP: 4.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102245  Sterimol/B1: 2.84268  Sterimol/B2: 3.62885  Sterimol/B3: 4.15582
  Sterimol/B4: 5.69457  Sterimol/L: 15.1958 
 
 Surface and Volume Properties
  Accessible surface: 533.714  Positive charged surface: 385.109  Negative charged surface: 148.606  Volume: 327.125
  Hydrophobic surface: 405.478  Hydrophilic surface: 128.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02440892
NCID-ZINC05104562