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IBS-ZINC05030875

 MMsINC code: MMs01916013
Type: Neutral
Formula: C22H32NO3P
SMILES:   P(OCCCC)(=O)(C(O)c1ccc(cc1)C(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H32NO3P/c1-6-7-16-26-27(25,21-14-12-20(13-15-21)23(4)5)22(24)19-10-8-18(9-11-19)17(2)3/h8-15,17,22,24H,6-7,16H2,1-5H3/t22-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=109.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -5.10274  SlogP: 4.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065331  Sterimol/B1: 2.40096  Sterimol/B2: 3.69714  Sterimol/B3: 3.75474
  Sterimol/B4: 10.3234  Sterimol/L: 18.9304 
 
 Surface and Volume Properties
  Accessible surface: 719.157  Positive charged surface: 519.37  Negative charged surface: 199.787  Volume: 405.375
  Hydrophobic surface: 607.69  Hydrophilic surface: 111.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.