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PUBCHEM-ZINC01323205

 MMsINC code: MMs02796625
Type: Neutral
Formula: C17H25NO3
SMILES:   O(CC)c1cc(ccc1O)C1NCCC2(O)C1CCCC2
InChI:   InChI=1/C17H25NO3/c1-2-21-15-11-12(6-7-14(15)19)16-13-5-3-4-8-17(13,20)9-10-18-16/h6-7,11,13,16,18-20H,2-5,8-10H2,1H3/t13-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.63479  SlogP: 2.8421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190251  Sterimol/B1: 2.59256  Sterimol/B2: 2.91735  Sterimol/B3: 5.18267
  Sterimol/B4: 6.66448  Sterimol/L: 13.684 
 
 Surface and Volume Properties
  Accessible surface: 528.888  Positive charged surface: 411.733  Negative charged surface: 117.154  Volume: 294.25
  Hydrophobic surface: 404.995  Hydrophilic surface: 123.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02796626
PUBCHEM-ZINC01323205