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AURORAFEINCHEMIE-ZINC04027601

 MMsINC code: MMs00462292
Type: Neutral
Formula: C21H28O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C21H28O3/c1-13(22)24-20-9-8-19-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7,12,17-20H,4,6,8-11H2,1-3H3/t17-,18-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -5.24879  SlogP: 4.48297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192067  Sterimol/B1: 2.47841  Sterimol/B2: 2.50968  Sterimol/B3: 5.776
  Sterimol/B4: 8.41829  Sterimol/L: 15.0547 
 
 Surface and Volume Properties
  Accessible surface: 558.02  Positive charged surface: 400.031  Negative charged surface: 157.988  Volume: 335.25
  Hydrophobic surface: 497.211  Hydrophilic surface: 60.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.