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IBS-ZINC01831742

 MMsINC code: MMs01778114
Type: Ionized
Formula: C18H30NO3+
SMILES:   O1CCC(O)(CC1(CC)C)CC[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C18H29NO3/c1-4-17(2)14-18(20,10-12-22-17)9-11-19-13-15-5-7-16(21-3)8-6-15/h5-8,19-20H,4,9-14H2,1-3H3/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -2.70181  SlogP: 2.1253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545021  Sterimol/B1: 3.3167  Sterimol/B2: 3.50605  Sterimol/B3: 4.4205
  Sterimol/B4: 4.5366  Sterimol/L: 19.9529 
 
 Surface and Volume Properties
  Accessible surface: 604.975  Positive charged surface: 469.635  Negative charged surface: 135.34  Volume: 331
  Hydrophobic surface: 501.763  Hydrophilic surface: 103.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01778113
IBS-ZINC01831742