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ACROSORGANICS-ZINC01640310

 MMsINC code: MMs00010056
Type: Neutral
Formula: C17H23NO6
SMILES:   O(Cc1ccccc1)C(=O)CCC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.372 g/mol  logS: -3.07716  SlogP: 2.7543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0529952  Sterimol/B1: 3.56276  Sterimol/B2: 3.72395  Sterimol/B3: 4.18214
  Sterimol/B4: 7.25833  Sterimol/L: 17.4591 
 
 Surface and Volume Properties
  Accessible surface: 638.355  Positive charged surface: 402.276  Negative charged surface: 236.079  Volume: 321.125
  Hydrophobic surface: 419.21  Hydrophilic surface: 219.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00010057
ACROSORGANICS-ZINC01640310