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CHEMBLOCK-ZINC00092968

 MMsINC code: MMs00496624
Type: Neutral
Formula: C14H19NO2
SMILES:   Oc1cc(ccc1O)CC1N2CCC(C1)CC2
InChI:   InChI=1/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -1.57322  SlogP: 2.12457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13838  Sterimol/B1: 3.00111  Sterimol/B2: 3.00538  Sterimol/B3: 4.53867
  Sterimol/B4: 4.92762  Sterimol/L: 12.8251 
 
 Surface and Volume Properties
  Accessible surface: 443.776  Positive charged surface: 329.21  Negative charged surface: 114.566  Volume: 234.375
  Hydrophobic surface: 346.21  Hydrophilic surface: 97.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00496625
CHEMBLOCK-ZINC00092968