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NCID-ZINC01690262

 MMsINC code: MMs02322592
Type: Neutral
Formula: C10H13NO
SMILES:   O=C(CCCN)c1ccccc1
InChI:   InChI=1/C10H13NO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.46484  SlogP: 1.6082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208423  Sterimol/B1: 2.30697  Sterimol/B2: 2.50511  Sterimol/B3: 3.47442
  Sterimol/B4: 4.31848  Sterimol/L: 13.5138 
 
 Surface and Volume Properties
  Accessible surface: 388.667  Positive charged surface: 256.818  Negative charged surface: 131.848  Volume: 174.125
  Hydrophobic surface: 288.526  Hydrophilic surface: 100.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02322593
NCID-ZINC01690262