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CHEMBRIDGE-ZINC02769961

 MMsINC code: MMs00716068
Type: Neutral
Formula: C16H23NO3
SMILES:   OC(=O)CCC(=O)NC(C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C16H23NO3/c1-4-11(2)13-5-7-14(8-6-13)12(3)17-15(18)9-10-16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -3.63748  SlogP: 3.3376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513965  Sterimol/B1: 2.79739  Sterimol/B2: 3.78443  Sterimol/B3: 4.19422
  Sterimol/B4: 5.3605  Sterimol/L: 18.2644 
 
 Surface and Volume Properties
  Accessible surface: 562.229  Positive charged surface: 368.525  Negative charged surface: 193.705  Volume: 286
  Hydrophobic surface: 366.764  Hydrophilic surface: 195.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00716069
CHEMBRIDGE-ZINC02769961