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ENAMINE-ZINC04995747

 MMsINC code: MMs01573447
Type: Neutral
Formula: C25H29NO4
SMILES:   O(C)c1ccccc1\C=C(/C(OCC(=O)N1CC(CC(C1)C)C)=O)\c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-18-13-19(2)16-26(15-18)24(27)17-30-25(28)22(20-9-5-4-6-10-20)14-21-11-7-8-12-23(21)29-3/h4-12,14,18-19H,13,15-17H2,1-3H3/b22-14+/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.32457  SlogP: 4.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528344  Sterimol/B1: 3.08356  Sterimol/B2: 3.2526  Sterimol/B3: 4.54382
  Sterimol/B4: 8.94172  Sterimol/L: 18.4646 
 
 Surface and Volume Properties
  Accessible surface: 702.517  Positive charged surface: 497.748  Negative charged surface: 204.769  Volume: 410.875
  Hydrophobic surface: 598.968  Hydrophilic surface: 103.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.