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NCID-ZINC04720690

 MMsINC code: MMs02396566
Type: Neutral
Formula: C24H34O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CC
InChI:   InChI=1/C24H34O4/c1-5-21(27)24(28-15(2)25)13-10-20-18-7-6-16-14-17(26)8-11-22(16,3)19(18)9-12-23(20,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.62262  SlogP: 4.7993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194995  Sterimol/B1: 2.34449  Sterimol/B2: 2.60574  Sterimol/B3: 6.39604
  Sterimol/B4: 6.9894  Sterimol/L: 15.8136 
 
 Surface and Volume Properties
  Accessible surface: 602.438  Positive charged surface: 390.351  Negative charged surface: 212.087  Volume: 384.875
  Hydrophobic surface: 470.147  Hydrophilic surface: 132.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.