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SPECS-ZINC04350082

 MMsINC code: MMs03938300
Type: Neutral
Formula: C21H33NO3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C21H33NO3/c1-14(2)17-8-6-15(3)12-18(17)21(23)22-11-10-16-7-9-19(24-4)20(13-16)25-5/h7,9,13-15,17-18H,6,8,10-12H2,1-5H3,(H,22,23)/t15-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -5.60864  SlogP: 4.07087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434184  Sterimol/B1: 2.24571  Sterimol/B2: 3.3956  Sterimol/B3: 3.81545
  Sterimol/B4: 8.9231  Sterimol/L: 18.4508 
 
 Surface and Volume Properties
  Accessible surface: 669.267  Positive charged surface: 517.978  Negative charged surface: 151.29  Volume: 370.625
  Hydrophobic surface: 562.968  Hydrophilic surface: 106.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.