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CHEMDIV-ZINC06811608

 MMsINC code: MMs01039315
Type: Neutral
Formula: C15H23NO4
SMILES:   O(CCC)c1ccc(cc1)C(O)CCNC(C(O)=O)C
InChI:   InChI=1/C15H23NO4/c1-3-10-20-13-6-4-12(5-7-13)14(17)8-9-16-11(2)15(18)19/h4-7,11,14,16-17H,3,8-10H2,1-2H3,(H,18,19)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -2.02702  SlogP: 2.0571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410375  Sterimol/B1: 2.97982  Sterimol/B2: 3.08699  Sterimol/B3: 4.43487
  Sterimol/B4: 5.70176  Sterimol/L: 19.2738 
 
 Surface and Volume Properties
  Accessible surface: 575.367  Positive charged surface: 388.192  Negative charged surface: 187.175  Volume: 285.25
  Hydrophobic surface: 379.965  Hydrophilic surface: 195.402
 
 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.