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PUBCHEM-ZINC05967044

 MMsINC code: MMs03466850
Type: Neutral
Formula: C10H13NO
SMILES:   O(C)c1ccc(cc1)C1N(C1)C
InChI:   InChI=1/C10H13NO/c1-11-7-10(11)8-3-5-9(12-2)6-4-8/h3-6,10H,7H2,1-2H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.45555  SlogP: 1.7772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575916  Sterimol/B1: 2.4387  Sterimol/B2: 2.55993  Sterimol/B3: 4.0407
  Sterimol/B4: 5.07531  Sterimol/L: 12.9668 
 
 Surface and Volume Properties
  Accessible surface: 382.207  Positive charged surface: 283.032  Negative charged surface: 99.1751  Volume: 175.5
  Hydrophobic surface: 367.566  Hydrophilic surface: 14.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03466851
PUBCHEM-ZINC05967044