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NCID-ZINC01722769

 MMsINC code: MMs02347175
Type: Neutral
Formula: C16H24N2O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)CC(C)C)C(OC)=O
InChI:   InChI=1/C16H24N2O4/c1-10(2)8-13(17)15(20)18-14(16(21)22-3)9-11-4-6-12(19)7-5-11/h4-7,10,13-14,19H,8-9,17H2,1-3H3,(H,18,20)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.88948  SlogP: 0.96587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117442  Sterimol/B1: 2.03876  Sterimol/B2: 3.62735  Sterimol/B3: 4.9976
  Sterimol/B4: 8.66098  Sterimol/L: 14.9253 
 
 Surface and Volume Properties
  Accessible surface: 565.986  Positive charged surface: 390.227  Negative charged surface: 175.759  Volume: 307.75
  Hydrophobic surface: 366.471  Hydrophilic surface: 199.515
 
 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


MMs02347176
NCID-ZINC01722769