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IFLAB-ZINC04280108

 MMsINC code: MMs02035991
Type: Neutral
Formula: C17H24N2O4
SMILES:   O1CCCC1CNC(CC(=O)Nc1cccc(C)c1C)C(O)=O
InChI:   InChI=1/C17H24N2O4/c1-11-5-3-7-14(12(11)2)19-16(20)9-15(17(21)22)18-10-13-6-4-8-23-13/h3,5,7,13,15,18H,4,6,8-10H2,1-2H3,(H,19,20)(H,21,22)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -2.56108  SlogP: 1.85384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381661  Sterimol/B1: 3.22392  Sterimol/B2: 3.55377  Sterimol/B3: 3.93931
  Sterimol/B4: 7.43933  Sterimol/L: 16.6861 
 
 Surface and Volume Properties
  Accessible surface: 592.45  Positive charged surface: 416.842  Negative charged surface: 175.608  Volume: 314.5
  Hydrophobic surface: 464.992  Hydrophilic surface: 127.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.