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LOPAC-ZINC00003642

 MMsINC code: MMs02125291
Type: Neutral
Formula: C17H21NO3
SMILES:   O1CCc2c([nH]c3c2cccc3CC)C1(CC(O)=O)CC
InChI:   InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.2102  SlogP: 3.69444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233056  Sterimol/B1: 2.52566  Sterimol/B2: 2.80889  Sterimol/B3: 6.78482
  Sterimol/B4: 7.20417  Sterimol/L: 12.4398 
 
 Surface and Volume Properties
  Accessible surface: 507.538  Positive charged surface: 344.395  Negative charged surface: 158.519  Volume: 283.25
  Hydrophobic surface: 376.331  Hydrophilic surface: 131.207
 
 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


MMs02125292
LOPAC-ZINC00003642