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ACROSORGANICS-ZINC00113355

 MMsINC code: MMs00004040
Type: Neutral
Formula: C9H13NO2
SMILES:   Oc1cc(ccc1)C(O)CNC
InChI:   InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.56089  SlogP: 0.7405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943629  Sterimol/B1: 2.14965  Sterimol/B2: 3.29245  Sterimol/B3: 4.1887
  Sterimol/B4: 4.381  Sterimol/L: 12.2587 
 
 Surface and Volume Properties
  Accessible surface: 376.085  Positive charged surface: 267.593  Negative charged surface: 108.492  Volume: 170.375
  Hydrophobic surface: 264.004  Hydrophilic surface: 112.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00004041
ACROSORGANICS-ZINC00113355