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ENAMINE-ZINC06053638

 MMsINC code: MMs01652264
Type: Neutral
Formula: C24H30NO3+
SMILES:   O1CC[NH+](CC1)Cc1c2c(ccc1OC(=O)CC1C3CC(C1)CC3)cccc2
InChI:   InChI=1/C24H29NO3/c26-24(15-20-14-17-5-6-19(20)13-17)28-23-8-7-18-3-1-2-4-21(18)22(23)16-25-9-11-27-12-10-25/h1-4,7-8,17,19-20H,5-6,9-16H2/p+1/t17-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.508 g/mol  logS: -6.84383  SlogP: 3.253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112329  Sterimol/B1: 2.87426  Sterimol/B2: 3.02909  Sterimol/B3: 5.43632
  Sterimol/B4: 9.10645  Sterimol/L: 16.7407 
 
 Surface and Volume Properties
  Accessible surface: 656.941  Positive charged surface: 468.676  Negative charged surface: 178.941  Volume: 388.375
  Hydrophobic surface: 603.914  Hydrophilic surface: 53.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01652265
ENAMINE-ZINC06053638