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PUBCHEM-ZINC02006447

 MMsINC code: MMs02846559
Type: Neutral
Formula: C15H23NO3
SMILES:   Oc1cc(ccc1)C(OC(=O)C(C)(C)C)CNCC
InChI:   InChI=1/C15H23NO3/c1-5-16-10-13(19-14(18)15(2,3)4)11-7-6-8-12(17)9-11/h6-9,13,16-17H,5,10H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.11148  SlogP: 2.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154746  Sterimol/B1: 2.43555  Sterimol/B2: 3.68276  Sterimol/B3: 3.7515
  Sterimol/B4: 9.34547  Sterimol/L: 13.0185 
 
 Surface and Volume Properties
  Accessible surface: 532.265  Positive charged surface: 363.543  Negative charged surface: 168.722  Volume: 279
  Hydrophobic surface: 381.269  Hydrophilic surface: 150.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02846560
PUBCHEM-ZINC02006447