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ENAMINE-ZINC07060552

 MMsINC code: MMs01721572
Type: Neutral
Formula: C18H30NO3+
SMILES:   O(CC(O)C[NH+]1CCCCC1CO)c1c(C)c(ccc1C)C
InChI:   InChI=1/C18H29NO3/c1-13-7-8-14(2)18(15(13)3)22-12-17(21)10-19-9-5-4-6-16(19)11-20/h7-8,16-17,20-21H,4-6,9-12H2,1-3H3/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -2.45269  SlogP: 0.78126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533422  Sterimol/B1: 2.53397  Sterimol/B2: 3.27135  Sterimol/B3: 3.47099
  Sterimol/B4: 7.28406  Sterimol/L: 16.4745 
 
 Surface and Volume Properties
  Accessible surface: 584.688  Positive charged surface: 445.438  Negative charged surface: 139.25  Volume: 330.5
  Hydrophobic surface: 510.032  Hydrophilic surface: 74.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01721573
ENAMINE-ZINC07060552