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PUBCHEM-ZINC03632445

 MMsINC code: MMs03028189
Type: Ionized
Formula: C18H32NO3+
SMILES:   OC1CCC(CC1)C1(CCCC=C1)CC(OCC[NH+](C)C)=O
InChI:   InChI=1/C18H31NO3/c1-19(2)12-13-22-17(21)14-18(10-4-3-5-11-18)15-6-8-16(20)9-7-15/h4,10,15-16,20H,3,5-9,11-14H2,1-2H3/p+1/t15-,16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=45.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -2.4088  SlogP: 1.3418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190259  Sterimol/B1: 2.15289  Sterimol/B2: 3.58925  Sterimol/B3: 4.10536
  Sterimol/B4: 8.87771  Sterimol/L: 14.2281 
 
 Surface and Volume Properties
  Accessible surface: 566.831  Positive charged surface: 464.632  Negative charged surface: 102.2  Volume: 334.25
  Hydrophobic surface: 422.272  Hydrophilic surface: 144.559
 
 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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MMs03028188
PUBCHEM-ZINC03632445