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IFLAB-ZINC02701427

 MMsINC code: MMs01996214
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C18H29NO2/c1-13(2)18-9-8-17(10-14(18)3)21-12-16(20)11-19-15-6-4-5-7-15/h8-10,13,15-16,19-20H,4-7,11-12H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.90947  SlogP: 2.36412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317665  Sterimol/B1: 2.44028  Sterimol/B2: 3.15165  Sterimol/B3: 4.09943
  Sterimol/B4: 6.25781  Sterimol/L: 19.2122 
 
 Surface and Volume Properties
  Accessible surface: 617.47  Positive charged surface: 469.245  Negative charged surface: 148.225  Volume: 323.5
  Hydrophobic surface: 521.654  Hydrophilic surface: 95.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01996213
IFLAB-ZINC02701427