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NCID-ZINC01560108

 MMsINC code: MMs02222601
Type: Neutral
Formula: C15H21NO
SMILES:   OC1C2CC(CC1(NC)c1ccccc1)CC2
InChI:   InChI=1/C15H21NO/c1-16-15(13-5-3-2-4-6-13)10-11-7-8-12(9-11)14(15)17/h2-6,11-12,14,16-17H,7-10H2,1H3/t11-,12+,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=423.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.49371  SlogP: 2.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473884  Sterimol/B1: 2.48985  Sterimol/B2: 3.67126  Sterimol/B3: 4.2077
  Sterimol/B4: 7.49568  Sterimol/L: 10.5592 
 
 Surface and Volume Properties
  Accessible surface: 410.892  Positive charged surface: 319.744  Negative charged surface: 91.1481  Volume: 233.5
  Hydrophobic surface: 352.42  Hydrophilic surface: 58.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02222602
NCID-ZINC01560108