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NCID-ZINC01583899

 MMsINC code: MMs02240679
Type: Neutral
Formula: C15H22O3
SMILES:   O(CC(OC(=O)C)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C15H22O3/c1-5-11(2)14-6-8-15(9-7-14)17-10-12(3)18-13(4)16/h6-9,11-12H,5,10H2,1-4H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -4.19758  SlogP: 3.5305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647236  Sterimol/B1: 2.87048  Sterimol/B2: 2.91205  Sterimol/B3: 4.37824
  Sterimol/B4: 5.65163  Sterimol/L: 16.3925 
 
 Surface and Volume Properties
  Accessible surface: 538.539  Positive charged surface: 357.819  Negative charged surface: 180.72  Volume: 267.25
  Hydrophobic surface: 433.968  Hydrophilic surface: 104.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.