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PUBCHEM-ZINC02000160

 MMsINC code: MMs02842489
Type: Neutral
Formula: C18H27NO3
SMILES:   O(C(=O)C(O)(CCC)c1ccccc1)C1CCCN(C1)CC
InChI:   InChI=1/C18H27NO3/c1-3-12-18(21,15-9-6-5-7-10-15)17(20)22-16-11-8-13-19(4-2)14-16/h5-7,9-10,16,21H,3-4,8,11-14H2,1-2H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -3.38575  SlogP: 3.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929124  Sterimol/B1: 2.21374  Sterimol/B2: 3.15294  Sterimol/B3: 4.52416
  Sterimol/B4: 8.59306  Sterimol/L: 15.667 
 
 Surface and Volume Properties
  Accessible surface: 586.402  Positive charged surface: 418.287  Negative charged surface: 168.115  Volume: 317.625
  Hydrophobic surface: 491.929  Hydrophilic surface: 94.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02842490
PUBCHEM-ZINC02000160