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NCID-ZINC05734476

 MMsINC code: MMs02492544
Type: Neutral
Formula: C21H28O4
SMILES:   O1c2cc(ccc2OC1)CCC(OC(=O)C1C(C)(C)C1C=C(C)C)C
InChI:   InChI=1/C21H28O4/c1-13(2)10-16-19(21(16,4)5)20(22)25-14(3)6-7-15-8-9-17-18(11-15)24-12-23-17/h8-11,14,16,19H,6-7,12H2,1-5H3/t14-,16+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -4.9901  SlogP: 4.51797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140563  Sterimol/B1: 2.26417  Sterimol/B2: 3.2498  Sterimol/B3: 6.35307
  Sterimol/B4: 7.54715  Sterimol/L: 16.4039 
 
 Surface and Volume Properties
  Accessible surface: 645.522  Positive charged surface: 433.84  Negative charged surface: 211.682  Volume: 357.125
  Hydrophobic surface: 548.576  Hydrophilic surface: 96.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.