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NCID-ZINC01616378

 MMsINC code: MMs02265861
Type: Neutral
Formula: C20H25NO4
SMILES:   O=C1C(CCCC1C)C(O)CC1CC(=O)N(C(=O)C1)c1ccccc1
InChI:   InChI=1/C20H25NO4/c1-13-6-5-9-16(20(13)25)17(22)10-14-11-18(23)21(19(24)12-14)15-7-3-2-4-8-15/h2-4,7-8,13-14,16-17,22H,5-6,9-12H2,1H3/t13-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.09565  SlogP: 2.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608496  Sterimol/B1: 2.06962  Sterimol/B2: 3.608  Sterimol/B3: 4.39075
  Sterimol/B4: 6.79808  Sterimol/L: 18.153 
 
 Surface and Volume Properties
  Accessible surface: 597.357  Positive charged surface: 389.97  Negative charged surface: 207.387  Volume: 335.25
  Hydrophobic surface: 459.608  Hydrophilic surface: 137.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.