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NCID-ZINC00000662

 MMsINC code: MMs02212620
Type: Neutral
Formula: C16H19NO3
SMILES:   O1CCc2c([nH]c3c2cccc3)C1(CCC)CC(O)=O
InChI:   InChI=1/C16H19NO3/c1-2-8-16(10-14(18)19)15-12(7-9-20-16)11-5-3-4-6-13(11)17-15/h3-6,17H,2,7-10H2,1H3,(H,18,19)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.04973  SlogP: 3.52217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245753  Sterimol/B1: 2.48019  Sterimol/B2: 3.02534  Sterimol/B3: 5.73986
  Sterimol/B4: 6.57159  Sterimol/L: 14.0116 
 
 Surface and Volume Properties
  Accessible surface: 493.193  Positive charged surface: 330.919  Negative charged surface: 157.339  Volume: 267.75
  Hydrophobic surface: 372.422  Hydrophilic surface: 120.771
 
 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


MMs02212621
NCID-ZINC00000662