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NCID-ZINC00388405

 MMsINC code: MMs02214622
Type: Neutral
Formula: C11H17NO2
SMILES:   OCCN(CCO)c1ccc(cc1)C
InChI:   InChI=1/C11H17NO2/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.38113  SlogP: 0.78602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131408  Sterimol/B1: 3.30545  Sterimol/B2: 3.3078  Sterimol/B3: 4.53268
  Sterimol/B4: 4.53644  Sterimol/L: 11.2751 
 
 Surface and Volume Properties
  Accessible surface: 419.9  Positive charged surface: 316.028  Negative charged surface: 103.872  Volume: 207.625
  Hydrophobic surface: 322.034  Hydrophilic surface: 97.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.