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PUBCHEM-ZINC06308387

 MMsINC code: MMs03669201
Type: Neutral
Formula: C24H25NO5
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=O)C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C24H25NO5/c1-24(2)12-19(28)23(20(29)13-24)17(26)9-8-16-22-18(27)10-15(11-21(22)30-25-16)14-6-4-3-5-7-14/h3-7,15,23H,8-13H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -4.22407  SlogP: 3.66334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506035  Sterimol/B1: 2.38255  Sterimol/B2: 2.5435  Sterimol/B3: 5.26256
  Sterimol/B4: 7.15722  Sterimol/L: 19.8452 
 
 Surface and Volume Properties
  Accessible surface: 668.871  Positive charged surface: 377.237  Negative charged surface: 291.634  Volume: 385.375
  Hydrophobic surface: 490.536  Hydrophilic surface: 178.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03669203
PUBCHEM-ZINC06308387


MMs03669202
PUBCHEM-ZINC06308387