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PUBCHEM-ZINC01998669

 MMsINC code: MMs02841086
Type: Neutral
Formula: C12H19NO
SMILES:   OC(C(NC)CCC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11-14H,3,7H2,1-2H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.96704  SlogP: 2.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201946  Sterimol/B1: 2.10002  Sterimol/B2: 3.05554  Sterimol/B3: 3.87022
  Sterimol/B4: 7.16368  Sterimol/L: 11.0993 
 
 Surface and Volume Properties
  Accessible surface: 421.028  Positive charged surface: 296.9  Negative charged surface: 124.128  Volume: 214.625
  Hydrophobic surface: 341.447  Hydrophilic surface: 79.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02841087
PUBCHEM-ZINC01998669