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PUBCHEM-ZINC05761541

 MMsINC code: MMs03374832
Type: Neutral
Formula: C15H23NO3
SMILES:   Oc1c(cc(cc1C(=O)NCCO)C(C)C)C(C)C
InChI:   InChI=1/C15H23NO3/c1-9(2)11-7-12(10(3)4)14(18)13(8-11)15(19)16-5-6-17/h7-10,17-18H,5-6H2,1-4H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -3.66179  SlogP: 2.3611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100375  Sterimol/B1: 2.57423  Sterimol/B2: 2.58624  Sterimol/B3: 4.84971
  Sterimol/B4: 7.92874  Sterimol/L: 14.2978 
 
 Surface and Volume Properties
  Accessible surface: 536.541  Positive charged surface: 396.07  Negative charged surface: 140.471  Volume: 273.875
  Hydrophobic surface: 338.7  Hydrophilic surface: 197.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.