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NCID-ZINC04901224

 MMsINC code: MMs02415438
Type: Neutral
Formula: C21H30O3
SMILES:   O(CCO)C1CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C21H30O3/c1-21-10-9-17-16-6-4-15(23-2)13-14(16)3-5-18(17)19(21)7-8-20(21)24-12-11-22/h4,6,13,17-20,22H,3,5,7-12H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.77336  SlogP: 3.92877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062227  Sterimol/B1: 2.22366  Sterimol/B2: 3.90846  Sterimol/B3: 4.84723
  Sterimol/B4: 5.10329  Sterimol/L: 18.1987 
 
 Surface and Volume Properties
  Accessible surface: 585.386  Positive charged surface: 463.654  Negative charged surface: 121.732  Volume: 339.125
  Hydrophobic surface: 509.812  Hydrophilic surface: 75.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.