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NCID-ZINC04683729

 MMsINC code: MMs02393166
Type: Ionized
Formula: C24H37O4-
SMILES:   OC1CC2C(C3C(C4CCC(C(CCC(=O)[O-])C)C4(CC3)C)CC2=O)(CC1)C
InChI:   InChI=1/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.556 g/mol  logS: -6.73194  SlogP: 3.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754813  Sterimol/B1: 1.99652  Sterimol/B2: 3.83192  Sterimol/B3: 3.85048
  Sterimol/B4: 6.79393  Sterimol/L: 19.3026 
 
 Surface and Volume Properties
  Accessible surface: 621.426  Positive charged surface: 422.073  Negative charged surface: 199.353  Volume: 399.75
  Hydrophobic surface: 412.808  Hydrophilic surface: 208.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 9
 
 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:


MMs02393165
NCID-ZINC04683729