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APOLLO-ZINC02748806

 MMsINC code: MMs00055711
Type: Neutral
Formula: C11H17NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC1CC1
InChI:   InChI=1/C11H17NO3/c13-10(12-7-5-6-7)8-3-1-2-4-9(8)11(14)15/h7-9H,1-6H2,(H,12,13)(H,14,15)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=17.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.40711  SlogP: 1.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814001  Sterimol/B1: 2.51812  Sterimol/B2: 2.77647  Sterimol/B3: 3.2568
  Sterimol/B4: 7.41066  Sterimol/L: 12.3143 
 
 Surface and Volume Properties
  Accessible surface: 428.909  Positive charged surface: 299.823  Negative charged surface: 129.086  Volume: 207.75
  Hydrophobic surface: 276.024  Hydrophilic surface: 152.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00055712
APOLLO-ZINC02748806