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CHEMDIV-ZINC06811604

 MMsINC code: MMs01039311
Type: Neutral
Formula: C16H25NO4
SMILES:   O(C)c1ccc(cc1)C(O)CCNC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H25NO4/c1-11(2)10-14(16(19)20)17-9-8-15(18)12-4-6-13(21-3)7-5-12/h4-7,11,14-15,17-18H,8-10H2,1-3H3,(H,19,20)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -2.73025  SlogP: 2.3031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598857  Sterimol/B1: 2.50302  Sterimol/B2: 2.53774  Sterimol/B3: 5.14534
  Sterimol/B4: 7.50087  Sterimol/L: 17.1877 
 
 Surface and Volume Properties
  Accessible surface: 579.485  Positive charged surface: 403.324  Negative charged surface: 176.161  Volume: 302.25
  Hydrophobic surface: 396.629  Hydrophilic surface: 182.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.