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COMGENEX-ZINC06683307

 MMsINC code: MMs01181468
Type: Neutral
Formula: C25H29NO4
SMILES:   O1CCc2cc(ccc12)C(=O)N(CC1CC1C(OCC)=O)CCCc1ccccc1
InChI:   InChI=1/C25H29NO4/c1-2-29-25(28)22-16-21(22)17-26(13-6-9-18-7-4-3-5-8-18)24(27)20-10-11-23-19(15-20)12-14-30-23/h3-5,7-8,10-11,15,21-22H,2,6,9,12-14,16-17H2,1H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -4.60921  SlogP: 3.89564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051941  Sterimol/B1: 2.67816  Sterimol/B2: 4.15584  Sterimol/B3: 5.10088
  Sterimol/B4: 9.73646  Sterimol/L: 19.0156 
 
 Surface and Volume Properties
  Accessible surface: 735.322  Positive charged surface: 491.367  Negative charged surface: 243.954  Volume: 411.5
  Hydrophobic surface: 627.727  Hydrophilic surface: 107.595
 
 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.