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ENAMINE-ZINC02662723

 MMsINC code: MMs01283321
Type: Neutral
Formula: C24H29NO5
SMILES:   o1cccc1C(=O)NC(C(C)C)C(OCC(=O)c1ccc(cc1)C1CCCCC1)=O
InChI:   InChI=1/C24H29NO5/c1-16(2)22(25-23(27)21-9-6-14-29-21)24(28)30-15-20(26)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h6,9-14,16-17,22H,3-5,7-8,15H2,1-2H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -7.46873  SlogP: 4.5078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246992  Sterimol/B1: 2.92956  Sterimol/B2: 3.23881  Sterimol/B3: 4.25174
  Sterimol/B4: 8.11067  Sterimol/L: 22.5231 
 
 Surface and Volume Properties
  Accessible surface: 722.702  Positive charged surface: 462.864  Negative charged surface: 259.838  Volume: 406.875
  Hydrophobic surface: 589.788  Hydrophilic surface: 132.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.