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PUBCHEM-ZINC05953921

 MMsINC code: MMs03458281
Type: Neutral
Formula: C20H29NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC(C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C20H29NO3/c1-4-13(2)15-9-11-16(12-10-15)14(3)21-19(22)17-7-5-6-8-18(17)20(23)24/h9-14,17-18H,4-8H2,1-3H3,(H,21,22)(H,23,24)/t13-,14+,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -4.96942  SlogP: 4.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660911  Sterimol/B1: 3.14369  Sterimol/B2: 4.49687  Sterimol/B3: 4.73835
  Sterimol/B4: 5.06598  Sterimol/L: 17.8075 
 
 Surface and Volume Properties
  Accessible surface: 606.205  Positive charged surface: 421.122  Negative charged surface: 185.083  Volume: 343.5
  Hydrophobic surface: 455.733  Hydrophilic surface: 150.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03458282
PUBCHEM-ZINC05953921