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ASINEX-ZINC04474246

 MMsINC code: MMs00339411
Type: Neutral
Formula: C17H25NO3
SMILES:   OC1(CC(N(CC1C)C)C)C(C(OC)=O)c1ccccc1
InChI:   InChI=1/C17H25NO3/c1-12-11-18(3)13(2)10-17(12,20)15(16(19)21-4)14-8-6-5-7-9-14/h5-9,12-13,15,20H,10-11H2,1-4H3/t12-,13+,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.47935  SlogP: 2.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213721  Sterimol/B1: 2.01314  Sterimol/B2: 3.73578  Sterimol/B3: 5.38802
  Sterimol/B4: 7.11956  Sterimol/L: 12.5428 
 
 Surface and Volume Properties
  Accessible surface: 514.889  Positive charged surface: 384.959  Negative charged surface: 129.93  Volume: 295.625
  Hydrophobic surface: 449.883  Hydrophilic surface: 65.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00339412
ASINEX-ZINC04474246