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CHEMDIV-ZINC06940688

 MMsINC code: MMs01066043
Type: Neutral
Formula: C25H27NO4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4ccccc4)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C25H27NO4/c1-16-21-19(29-23(16)24(28)26-15-17-8-4-2-5-9-17)10-11-20-22(21)18(27)14-25(30-20)12-6-3-7-13-25/h2,4-5,8-11,18,27H,3,6-7,12-15H2,1H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -6.70078  SlogP: 5.55192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467357  Sterimol/B1: 2.11009  Sterimol/B2: 3.74325  Sterimol/B3: 3.96988
  Sterimol/B4: 7.16676  Sterimol/L: 20.0713 
 
 Surface and Volume Properties
  Accessible surface: 671.895  Positive charged surface: 455.201  Negative charged surface: 211.711  Volume: 395.125
  Hydrophobic surface: 589.899  Hydrophilic surface: 81.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.