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PUBCHEM-ZINC03100402

 MMsINC code: MMs02993584
Type: Neutral
Formula: C14H19NO3
SMILES:   O(C)c1ccc(cc1)C(=O)N1CC(CCC1)CO
InChI:   InChI=1/C14H19NO3/c1-18-13-6-4-12(5-7-13)14(17)15-8-2-3-11(9-15)10-16/h4-7,11,16H,2-3,8-10H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -1.90157  SlogP: 1.5397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607893  Sterimol/B1: 3.0453  Sterimol/B2: 3.28104  Sterimol/B3: 3.57695
  Sterimol/B4: 5.07617  Sterimol/L: 15.7712 
 
 Surface and Volume Properties
  Accessible surface: 482.498  Positive charged surface: 361.355  Negative charged surface: 121.143  Volume: 248
  Hydrophobic surface: 389.135  Hydrophilic surface: 93.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.