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SPECS-ZINC04104674

 MMsINC code: MMs03936913
Type: Neutral
Formula: C25H38O3
SMILES:   O(C(=O)CCCCC)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C25H38O3/c1-4-5-6-7-23(27)28-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,2)21(19)13-15-25(20,22)3/h16,19-22H,4-15H2,1-3H3/t19-,20-,21+,22+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -6.82957  SlogP: 6.0104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742744  Sterimol/B1: 3.7811  Sterimol/B2: 3.93261  Sterimol/B3: 4.85511
  Sterimol/B4: 6.26892  Sterimol/L: 20.5098 
 
 Surface and Volume Properties
  Accessible surface: 655.782  Positive charged surface: 467.107  Negative charged surface: 188.675  Volume: 405.75
  Hydrophobic surface: 534.003  Hydrophilic surface: 121.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.