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SPECS-ZINC04905126

 MMsINC code: MMs03943710
Type: Ionized
Formula: C24H24NO3-
SMILES:   O=C(NCCC(c1ccccc1)c1ccccc1)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C24H25NO3/c26-23(21-18-11-12-19(15-18)22(21)24(27)28)25-14-13-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-22H,13-15H2,(H,25,26)(H,27,28)/p-1/t18-,19+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.46 g/mol  logS: -4.03764  SlogP: 2.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806898  Sterimol/B1: 2.28901  Sterimol/B2: 3.52415  Sterimol/B3: 4.32899
  Sterimol/B4: 9.4964  Sterimol/L: 16.2264 
 
 Surface and Volume Properties
  Accessible surface: 654.534  Positive charged surface: 393.873  Negative charged surface: 260.661  Volume: 372.75
  Hydrophobic surface: 528.912  Hydrophilic surface: 125.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03943709
SPECS-ZINC04905126