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PUBCHEM-ZINC00009689

 MMsINC code: MMs02626410
Type: Neutral
Formula: C19H27NO3
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)C(C)C)Cc1ccccc1
InChI:   InChI=1/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -4.9885  SlogP: 3.26087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776529  Sterimol/B1: 2.92134  Sterimol/B2: 4.04085  Sterimol/B3: 5.2553
  Sterimol/B4: 6.27464  Sterimol/L: 14.8324 
 
 Surface and Volume Properties
  Accessible surface: 573.958  Positive charged surface: 382.755  Negative charged surface: 191.203  Volume: 326.625
  Hydrophobic surface: 422.693  Hydrophilic surface: 151.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02626411
PUBCHEM-ZINC00009689