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NCID-ZINC04916817

 MMsINC code: MMs02415931
Type: Neutral
Formula: C23H36O4
SMILES:   OC1CC2CCC3C4CCC(C(=O)CCC(O)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H36O4/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(20(25)7-8-21(26)27)23(17,2)12-10-18(16)22/h14-19,24H,3-13H2,1-2H3,(H,26,27)/t14-,15-,16-,17+,18-,19+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -5.95627  SlogP: 4.4401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939627  Sterimol/B1: 2.19679  Sterimol/B2: 2.93846  Sterimol/B3: 5.83455
  Sterimol/B4: 6.03892  Sterimol/L: 18.6816 
 
 Surface and Volume Properties
  Accessible surface: 609.223  Positive charged surface: 444.63  Negative charged surface: 164.594  Volume: 377.625
  Hydrophobic surface: 419.742  Hydrophilic surface: 189.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02415932
NCID-ZINC04916817