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NCID-ZINC00393578

 MMsINC code: MMs02214918
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)C1(CCC(C(=O)Nc2ccccc2C)C1(C)C)C
InChI:   InChI=1/C17H23NO3/c1-11-7-5-6-8-13(11)18-14(19)12-9-10-17(4,15(20)21)16(12,2)3/h5-8,12H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -3.2426  SlogP: 3.46062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104306  Sterimol/B1: 2.12231  Sterimol/B2: 3.2206  Sterimol/B3: 4.00069
  Sterimol/B4: 6.58272  Sterimol/L: 14.3144 
 
 Surface and Volume Properties
  Accessible surface: 503.325  Positive charged surface: 309.405  Negative charged surface: 193.92  Volume: 289.75
  Hydrophobic surface: 371.232  Hydrophilic surface: 132.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02214919
NCID-ZINC00393578