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NCID-ZINC01604329

 MMsINC code: MMs02256826
Type: Neutral
Formula: C10H15NO
SMILES:   O(C)c1cc(ccc1)CC(N)C
InChI:   InChI=1/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.48886  SlogP: 1.58487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731841  Sterimol/B1: 2.4447  Sterimol/B2: 3.08058  Sterimol/B3: 3.1737
  Sterimol/B4: 5.30667  Sterimol/L: 12.3321 
 
 Surface and Volume Properties
  Accessible surface: 385.94  Positive charged surface: 283.468  Negative charged surface: 102.471  Volume: 180.625
  Hydrophobic surface: 305.831  Hydrophilic surface: 80.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02256827
NCID-ZINC01604329