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PUBCHEM-ZINC01846539

 MMsINC code: MMs02824202
Type: Neutral
Formula: C9H13NO2
SMILES:   Oc1c(C)c(ccc1O)CCN
InChI:   InChI=1/C9H13NO2/c1-6-7(4-5-10)2-3-8(11)9(6)12/h2-3,11-12H,4-5,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.54784  SlogP: 0.90739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914511  Sterimol/B1: 2.16104  Sterimol/B2: 2.64954  Sterimol/B3: 2.84131
  Sterimol/B4: 6.19301  Sterimol/L: 11.5401 
 
 Surface and Volume Properties
  Accessible surface: 363.68  Positive charged surface: 256.957  Negative charged surface: 106.722  Volume: 167.5
  Hydrophobic surface: 207.866  Hydrophilic surface: 155.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02824203
PUBCHEM-ZINC01846539