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PUBCHEM-ZINC06603764

 MMsINC code: MMs03817227
Type: Neutral
Formula: C16H24N2O4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C16H24N2O4/c1-4-11(2)14(15(19)20)18-16(21)17-10-9-12-5-7-13(22-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.72589  SlogP: 2.03617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0391792  Sterimol/B1: 2.55403  Sterimol/B2: 2.86254  Sterimol/B3: 3.80468
  Sterimol/B4: 7.37969  Sterimol/L: 19.0019 
 
 Surface and Volume Properties
  Accessible surface: 597.984  Positive charged surface: 410.976  Negative charged surface: 187.009  Volume: 307.75
  Hydrophobic surface: 416.402  Hydrophilic surface: 181.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03817228
PUBCHEM-ZINC06603764