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ACROSORGANICS-ZINC00057173

 MMsINC code: MMs00003455
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.50275  SlogP: 1.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138055  Sterimol/B1: 3.02291  Sterimol/B2: 3.85699  Sterimol/B3: 4.88453
  Sterimol/B4: 5.27882  Sterimol/L: 15.5368 
 
 Surface and Volume Properties
  Accessible surface: 521.884  Positive charged surface: 380.347  Negative charged surface: 141.536  Volume: 291.25
  Hydrophobic surface: 454.637  Hydrophilic surface: 67.247
 
 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


MMs00003456
ACROSORGANICS-ZINC00057173