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PUBCHEM-ZINC06071101

 MMsINC code: MMs03523931
Type: Neutral
Formula: C18H25NO3
SMILES:   O(C(=O)C(CO)c1ccc(cc1)C)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C18H25NO3/c1-12-3-5-13(6-4-12)17(11-20)18(21)22-16-9-14-7-8-15(10-16)19(14)2/h3-6,14-17,20H,7-11H2,1-2H3/t14-,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.97667  SlogP: 2.23932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854165  Sterimol/B1: 2.34387  Sterimol/B2: 3.49348  Sterimol/B3: 3.87973
  Sterimol/B4: 7.33947  Sterimol/L: 16.8622 
 
 Surface and Volume Properties
  Accessible surface: 571.118  Positive charged surface: 420.421  Negative charged surface: 150.697  Volume: 307.25
  Hydrophobic surface: 497.765  Hydrophilic surface: 73.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03523932
PUBCHEM-ZINC06071101