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NCID-ZINC05340901

 MMsINC code: MMs02453318
Type: Neutral
Formula: C25H34O4
SMILES:   O(C(=O)C)C1CC2=CC=C3C4CCC(C(C(OC)=O)C)C4(CC=C3C2(CC1)C)C
InChI:   InChI=1/C25H34O4/c1-15(23(27)28-5)20-8-9-21-19-7-6-17-14-18(29-16(2)26)10-12-24(17,3)22(19)11-13-25(20,21)4/h6-7,11,15,18,20-21H,8-10,12-14H2,1-5H3/t15-,18-,20+,21-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.543 g/mol  logS: -5.7872  SlogP: 5.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473222  Sterimol/B1: 2.09418  Sterimol/B2: 3.33508  Sterimol/B3: 3.93519
  Sterimol/B4: 6.62988  Sterimol/L: 21.1334 
 
 Surface and Volume Properties
  Accessible surface: 654.899  Positive charged surface: 466.239  Negative charged surface: 188.66  Volume: 404
  Hydrophobic surface: 542.538  Hydrophilic surface: 112.361
 
 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.