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SPECS-ZINC04350083

 MMsINC code: MMs03938301
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)=98.795 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: 0.0833022  Sterimol/B1: 2.19951  Sterimol/B2: 2.90054  Sterimol/B3: 4.84027
  Sterimol/B4: 9.11385  Sterimol/L: 17.2144 
 
 Surface and Volume Properties
  Accessible surface: 663.592  Positive charged surface: 517.918  Negative charged surface: 145.675  Volume: 368.75
  Hydrophobic surface: 567.124  Hydrophilic surface: 96.468
 
 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.