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NCID-ZINC04353790

 MMsINC code: MMs02383962
Type: Neutral
Formula: C25H38O5
SMILES:   OC1CC2CCC3C4CCC(C(=O)\C=C(/O)\C(OCC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O5/c1-4-30-23(29)22(28)14-21(27)20-8-7-18-17-6-5-15-13-16(26)9-11-24(15,2)19(17)10-12-25(18,20)3/h14-20,26,28H,4-13H2,1-3H3/b22-14-/t15-,16+,17+,18+,19+,20-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.574 g/mol  logS: -7.11187  SlogP: 4.5803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0773177  Sterimol/B1: 3.29677  Sterimol/B2: 3.74902  Sterimol/B3: 4.36575
  Sterimol/B4: 6.97469  Sterimol/L: 19.6122 
 
 Surface and Volume Properties
  Accessible surface: 668.727  Positive charged surface: 482.581  Negative charged surface: 186.146  Volume: 415
  Hydrophobic surface: 489.422  Hydrophilic surface: 179.305
 
 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: no related molecules available.