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APOLLO-ZINC02559208

 MMsINC code: MMs00053651
Type: Ionized
Formula: C10H16NO3+
SMILES:   o1cccc1C[NH2+]CCC(OCC)=O
InChI:   InChI=1/C10H15NO3/c1-2-13-10(12)5-6-11-8-9-4-3-7-14-9/h3-4,7,11H,2,5-6,8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=-7.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -1.46986  SlogP: 0.5626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0237627  Sterimol/B1: 2.51142  Sterimol/B2: 2.84588  Sterimol/B3: 3.26663
  Sterimol/B4: 4.35639  Sterimol/L: 16.6102 
 
 Surface and Volume Properties
  Accessible surface: 457.177  Positive charged surface: 313.365  Negative charged surface: 143.812  Volume: 203.875
  Hydrophobic surface: 358.732  Hydrophilic surface: 98.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00053650
APOLLO-ZINC02559208