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KEYORGANICS-ZINC02001346

 MMsINC code: MMs02109862
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)C(C)c1ccc(N)cc1
InChI:   InChI=1/C9H11NO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,10H2,1H3,(H,11,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.3384  SlogP: 1.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144541  Sterimol/B1: 2.256  Sterimol/B2: 3.70344  Sterimol/B3: 3.79401
  Sterimol/B4: 4.90018  Sterimol/L: 11.3209 
 
 Surface and Volume Properties
  Accessible surface: 359.663  Positive charged surface: 231.106  Negative charged surface: 128.557  Volume: 161.75
  Hydrophobic surface: 191.129  Hydrophilic surface: 168.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02109863
KEYORGANICS-ZINC02001346