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PUBCHEM-ZINC03705454

 MMsINC code: MMs03051253
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccc(cc1C(CC)C)C(N)C
InChI:   InChI=1/C13H21NO/c1-5-9(2)12-8-11(10(3)14)6-7-13(12)15-4/h6-10H,5,14H2,1-4H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -3.13352  SlogP: 3.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227108  Sterimol/B1: 2.33487  Sterimol/B2: 2.98657  Sterimol/B3: 6.02812
  Sterimol/B4: 6.30435  Sterimol/L: 11.123 
 
 Surface and Volume Properties
  Accessible surface: 456.265  Positive charged surface: 345.228  Negative charged surface: 111.038  Volume: 233.125
  Hydrophobic surface: 339.166  Hydrophilic surface: 117.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03051254
PUBCHEM-ZINC03705454