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AURORAFEINCHEMIE-ZINC04028527

 MMsINC code: MMs00462845
Type: Ionized
Formula: C23H32NO3+
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(C[NH2+]CCc2ccccc2)C1=O
InChI:   InChI=1/C23H31NO3/c1-22-9-5-10-23(15-26-23)20(22)12-17-18(21(25)27-19(17)13-22)14-24-11-8-16-6-3-2-4-7-16/h2-4,6-7,17-20,24H,5,8-15H2,1H3/p+1/t17-,18-,19-,20+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -4.13162  SlogP: 2.31947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049321  Sterimol/B1: 2.16333  Sterimol/B2: 2.90961  Sterimol/B3: 5.17862
  Sterimol/B4: 6.77313  Sterimol/L: 19.8893 
 
 Surface and Volume Properties
  Accessible surface: 647.756  Positive charged surface: 444.926  Negative charged surface: 202.83  Volume: 381.625
  Hydrophobic surface: 553.151  Hydrophilic surface: 94.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs00462844
AURORAFEINCHEMIE-ZINC04028527