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IFLAB-ZINC03881170

 MMsINC code: MMs02006215
Type: Neutral
Formula: C9H13NO2
SMILES:   O(C)c1cc(ccc1O)CNC
InChI:   InChI=1/C9H13NO2/c1-10-6-7-3-4-8(11)9(5-7)12-2/h3-5,10-11H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.81381  SlogP: 1.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566609  Sterimol/B1: 2.42498  Sterimol/B2: 3.0628  Sterimol/B3: 4.14328
  Sterimol/B4: 5.17195  Sterimol/L: 11.3221 
 
 Surface and Volume Properties
  Accessible surface: 384.158  Positive charged surface: 307.252  Negative charged surface: 76.9065  Volume: 171.75
  Hydrophobic surface: 298.265  Hydrophilic surface: 85.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02006216
IFLAB-ZINC03881170