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PUBCHEM-ZINC05351184

 MMsINC code: MMs03245616
Type: Ionized
Formula: C25H32NO4+
SMILES:   O(CC(OC(=O)C(C)(C)C)C[NH2+]C(C)(C)C)c1c-2c(ccc1)C(=O)c1c-2cc
cc1
InChI:   InChI=1/C25H31NO4/c1-24(2,3)23(28)30-16(14-26-25(4,5)6)15-29-20-13-9-12-19-21(20)17-10-7-8-11-18(17)22(19)27/h7-13,16,26H,14-15H2,1-6H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.534 g/mol  logS: -6.03397  SlogP: 3.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303372  Sterimol/B1: 2.52523  Sterimol/B2: 3.92321  Sterimol/B3: 6.64642
  Sterimol/B4: 8.85707  Sterimol/L: 15.8102 
 
 Surface and Volume Properties
  Accessible surface: 669.684  Positive charged surface: 438.003  Negative charged surface: 224.005  Volume: 421.875
  Hydrophobic surface: 521.564  Hydrophilic surface: 148.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03245615
PUBCHEM-ZINC05351184