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PUBCHEM-ZINC07010976

 MMsINC code: MMs03910403
Type: Neutral
Formula: C21H31NO4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C12CC(O)C(CC1)(C)C2(C)C
InChI:   InChI=1/C21H31NO4/c1-19(2)20(3)9-10-21(19,13-17(20)23)18(24)22-11-8-14-6-7-15(25-4)16(12-14)26-5/h6-7,12,17,23H,8-11,13H2,1-5H3,(H,22,24)/t17-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.482 g/mol  logS: -3.53504  SlogP: 2.93977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632471  Sterimol/B1: 2.30549  Sterimol/B2: 2.44151  Sterimol/B3: 5.2697
  Sterimol/B4: 7.19017  Sterimol/L: 19.1499 
 
 Surface and Volume Properties
  Accessible surface: 642.943  Positive charged surface: 494.66  Negative charged surface: 148.283  Volume: 367.375
  Hydrophobic surface: 516.796  Hydrophilic surface: 126.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.