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CHEMDIV-ZINC00168681

 MMsINC code: MMs00835213
Type: Neutral
Formula: C17H21NO4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C1CC=CCC1C(O)=O
InChI:   InChI=1/C17H21NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,18,19)(H,20,21)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -1.57016  SlogP: 2.02087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497209  Sterimol/B1: 2.40541  Sterimol/B2: 4.66792  Sterimol/B3: 4.96082
  Sterimol/B4: 5.17916  Sterimol/L: 18.3404 
 
 Surface and Volume Properties
  Accessible surface: 574.498  Positive charged surface: 398.474  Negative charged surface: 176.024  Volume: 296.25
  Hydrophobic surface: 425.3  Hydrophilic surface: 149.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00835214
CHEMDIV-ZINC00168681