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NCID-ZINC06041844

MMsINC code: MMs02520003

Type: Neutral
Formula: C25H28ClFN3O9P
SMILES:   ClCCCCN(P(OCC1=CC(=O)c2c(cccc2)C1=O)(OCC1OC(N2C=C(F)C(=O)NC2
=O)CC1O)=O)C
InChI:   InChI=1/C25H28ClFN3O9P/c1-29(9-5-4-8-26)40(36,37-13-15-10-19(31)16-6-2-3-7-17(16)23(15)33)38-14-21-20(32)11-22(39-21)30-12-18(27)24(34)28-25(30)35/h2-3,6-7,10,12,20-22,32H,4-5,8-9,11,13-14H2,1H3,(H,28,34,35)/t20-,21-,22-,40-/m1/s1

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Potential Energy
Epot(MMFF94)=34.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.936 g/mol  logS: -4.89868  SlogP: 1.9614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15957  Sterimol/B1: 2.41475  Sterimol/B2: 6.46963  Sterimol/B3: 6.74672
  Sterimol/B4: 8.56259  Sterimol/L: 20.7467 
 
 Surface and Volume Properties
  Accessible surface: 880.189  Positive charged surface: 496.548  Negative charged surface: 383.642  Volume: 497.25
  Hydrophobic surface: 527.621  Hydrophilic surface: 352.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.