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ENAMINE-ZINC04988641

 MMsINC code: MMs01572993
Type: Neutral
Formula: C20H27NO5
SMILES:   O1CCCC1COc1ccc(cc1)C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C20H27NO5/c1-14(19(22)21-16-5-2-3-6-16)26-20(23)15-8-10-17(11-9-15)25-13-18-7-4-12-24-18/h8-11,14,16,18H,2-7,12-13H2,1H3,(H,21,22)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.438 g/mol  logS: -3.96771  SlogP: 2.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270848  Sterimol/B1: 2.14609  Sterimol/B2: 3.5802  Sterimol/B3: 5.49133
  Sterimol/B4: 6.02779  Sterimol/L: 21.5612 
 
 Surface and Volume Properties
  Accessible surface: 683.947  Positive charged surface: 480.068  Negative charged surface: 203.878  Volume: 355.75
  Hydrophobic surface: 575.621  Hydrophilic surface: 108.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.