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PUBCHEM-ZINC03798953

 MMsINC code: MMs03076576
Type: Neutral
Formula: C24H33NO3
SMILES:   OC(=O)c1cc2CCC3C4CCC(C(=O)NC(C)(C)C)C4(CCC3c2cc1)C
InChI:   InChI=1/C24H33NO3/c1-23(2,3)25-21(26)20-10-9-19-18-8-5-14-13-15(22(27)28)6-7-16(14)17(18)11-12-24(19,20)4/h6-7,13,17-20H,5,8-12H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-,19+,20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -6.91676  SlogP: 4.77177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667254  Sterimol/B1: 3.0451  Sterimol/B2: 3.99977  Sterimol/B3: 4.86163
  Sterimol/B4: 5.236  Sterimol/L: 19.1971 
 
 Surface and Volume Properties
  Accessible surface: 636.473  Positive charged surface: 438.424  Negative charged surface: 198.049  Volume: 389
  Hydrophobic surface: 462.95  Hydrophilic surface: 173.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03076577
PUBCHEM-ZINC03798953