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PUBCHEM-ZINC02033687

 MMsINC code: MMs02860128
Type: Neutral
Formula: C12H17NO2
SMILES:   Oc1cc(NC(=O)CC(CC)C)ccc1
InChI:   InChI=1/C12H17NO2/c1-3-9(2)7-12(15)13-10-5-4-6-11(14)8-10/h4-6,8-9,14H,3,7H2,1-2H3,(H,13,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.97981  SlogP: 2.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604419  Sterimol/B1: 2.94062  Sterimol/B2: 3.62068  Sterimol/B3: 3.64998
  Sterimol/B4: 4.7405  Sterimol/L: 14.6827 
 
 Surface and Volume Properties
  Accessible surface: 446.81  Positive charged surface: 297.774  Negative charged surface: 149.036  Volume: 216.125
  Hydrophobic surface: 319.571  Hydrophilic surface: 127.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.