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ENAMINE-ZINC03419521

 MMsINC code: MMs01431052
Type: Neutral
Formula: C20H25NO5
SMILES:   o1cc(c2c1cc(OC)cc2)CC(OCC(=O)N1CC(CC(C1)C)C)=O
InChI:   InChI=1/C20H25NO5/c1-13-6-14(2)10-21(9-13)19(22)12-26-20(23)7-15-11-25-18-8-16(24-3)4-5-17(15)18/h4-5,8,11,13-14H,6-7,9-10,12H2,1-3H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -4.54806  SlogP: 3.03157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0652675  Sterimol/B1: 2.1461  Sterimol/B2: 2.40849  Sterimol/B3: 5.82542
  Sterimol/B4: 7.07062  Sterimol/L: 18.5783 
 
 Surface and Volume Properties
  Accessible surface: 643.831  Positive charged surface: 452.184  Negative charged surface: 188.436  Volume: 348.75
  Hydrophobic surface: 516.782  Hydrophilic surface: 127.049
 
 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.