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NCID-ZINC05179745

 MMsINC code: MMs02446139
Type: Neutral
Formula: C14H19NO2
SMILES:   Oc1ccccc1C(C)C1CCCCC1N=O
InChI:   InChI=1/C14H19NO2/c1-10(12-7-3-5-9-14(12)16)11-6-2-4-8-13(11)15-17/h3,5,7,9-11,13,16H,2,4,6,8H2,1H3/t10-,11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -3.3463  SlogP: 3.8209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239639  Sterimol/B1: 1.969  Sterimol/B2: 3.47428  Sterimol/B3: 4.73434
  Sterimol/B4: 6.71071  Sterimol/L: 12.139 
 
 Surface and Volume Properties
  Accessible surface: 431.41  Positive charged surface: 269.733  Negative charged surface: 161.677  Volume: 237.75
  Hydrophobic surface: 385.086  Hydrophilic surface: 46.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.