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PUBCHEM-ZINC06416652

 MMsINC code: MMs03717733
Type: Ionized
Formula: C18H30NO3+
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH2+]CCCO)C1=O
InChI:   InChI=1/C18H29NO3/c1-12-5-3-6-18(2)10-16-13(9-15(12)18)14(17(21)22-16)11-19-7-4-8-20/h9,12-14,16,19-20H,3-8,10-11H2,1-2H3/p+1/t12-,13-,14+,16+,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -2.9451  SlogP: 1.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105038  Sterimol/B1: 2.36756  Sterimol/B2: 2.69052  Sterimol/B3: 6.14025
  Sterimol/B4: 6.54642  Sterimol/L: 16.337 
 
 Surface and Volume Properties
  Accessible surface: 566.386  Positive charged surface: 446.134  Negative charged surface: 120.251  Volume: 321.625
  Hydrophobic surface: 401.18  Hydrophilic surface: 165.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03717732
PUBCHEM-ZINC06416652