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AURORAFEINCHEMIE-ZINC04084902

 MMsINC code: MMs00467902
Type: Ionized
Formula: C19H32NO3+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]C(CC)CO)C1=O
InChI:   InChI=1/C19H31NO3/c1-4-13(11-21)20-10-15-14-8-16-12(2)6-5-7-19(16,3)9-17(14)23-18(15)22/h13-17,20-21H,2,4-11H2,1,3H3/p+1/t13-,14+,15+,16-,17+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=46.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.469 g/mol  logS: -3.45713  SlogP: 1.6349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700297  Sterimol/B1: 2.46807  Sterimol/B2: 2.9823  Sterimol/B3: 4.00722
  Sterimol/B4: 6.55453  Sterimol/L: 16.3908 
 
 Surface and Volume Properties
  Accessible surface: 579.982  Positive charged surface: 446.956  Negative charged surface: 133.026  Volume: 339.5
  Hydrophobic surface: 422.879  Hydrophilic surface: 157.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs00467901
AURORAFEINCHEMIE-ZINC04084902