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VITASM-ZINC04695069

 MMsINC code: MMs03957580
Type: Neutral
Formula: C14H17NO2
SMILES:   O(C)c1ccc2c(cccc2)c1CNCCO
InChI:   InChI=1/C14H17NO2/c1-17-14-7-6-11-4-2-3-5-12(11)13(14)10-15-8-9-16/h2-7,15-16H,8-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.8511  SlogP: 2.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101524  Sterimol/B1: 2.23324  Sterimol/B2: 3.16043  Sterimol/B3: 3.4602
  Sterimol/B4: 9.539  Sterimol/L: 12.6403 
 
 Surface and Volume Properties
  Accessible surface: 471.112  Positive charged surface: 338.795  Negative charged surface: 121.496  Volume: 234.375
  Hydrophobic surface: 401.777  Hydrophilic surface: 69.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03957581
VITASM-ZINC04695069