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MAYBRIDGE-ZINC00161378

 MMsINC code: MMs02144223
Type: Neutral
Formula: C12H15NO2
SMILES:   OC(=O)C(N)(C1CCC1)c1ccccc1
InChI:   InChI=1/C12H15NO2/c13-12(11(14)15,10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.18957  SlogP: 2.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293374  Sterimol/B1: 3.02828  Sterimol/B2: 3.56316  Sterimol/B3: 3.68211
  Sterimol/B4: 6.15433  Sterimol/L: 11.0461 
 
 Surface and Volume Properties
  Accessible surface: 403.762  Positive charged surface: 148.086  Negative charged surface: 118.057  Volume: 204.875
  Hydrophobic surface: 297.206  Hydrophilic surface: 106.556
 
 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


MMs02144224
MAYBRIDGE-ZINC00161378