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NCID-ZINC05340913

 MMsINC code: MMs02453330
Type: Neutral
Formula: C23H38O4
SMILES:   OC1CC2C(C3CCC(C(CC(O)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18-,19+,20+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.553 g/mol  logS: -5.12173  SlogP: 4.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925879  Sterimol/B1: 3.25783  Sterimol/B2: 3.92318  Sterimol/B3: 4.08807
  Sterimol/B4: 5.95612  Sterimol/L: 16.2381 
 
 Surface and Volume Properties
  Accessible surface: 580.248  Positive charged surface: 426.891  Negative charged surface: 153.357  Volume: 378
  Hydrophobic surface: 371.968  Hydrophilic surface: 208.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs02453331
NCID-ZINC05340913