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PUBCHEM-ZINC02572599

 MMsINC code: MMs02903156
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(=O)C(C1NCCCC1)c1ccccc1
InChI:   InChI=1/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.8114  SlogP: 1.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167811  Sterimol/B1: 3.49725  Sterimol/B2: 3.53052  Sterimol/B3: 4.11217
  Sterimol/B4: 6.41218  Sterimol/L: 12.0632 
 
 Surface and Volume Properties
  Accessible surface: 431.438  Positive charged surface: 298.046  Negative charged surface: 133.392  Volume: 221
  Hydrophobic surface: 339.388  Hydrophilic surface: 92.05
 
 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: no related molecules available.