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ACROSORGANICS-ZINC01667566

 MMsINC code: MMs00010455
Type: Neutral
Formula: C10H15NO
SMILES:   OCCNC(C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-9(11-7-8-12)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.25005  SlogP: 1.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148554  Sterimol/B1: 2.23207  Sterimol/B2: 2.4481  Sterimol/B3: 4.21429
  Sterimol/B4: 5.90917  Sterimol/L: 12.1291 
 
 Surface and Volume Properties
  Accessible surface: 398.341  Positive charged surface: 271.447  Negative charged surface: 126.893  Volume: 182.125
  Hydrophobic surface: 317.159  Hydrophilic surface: 81.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00010456
ACROSORGANICS-ZINC01667566