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PUBCHEM-ZINC02007458

 MMsINC code: MMs02847091
Type: Neutral
Formula: C11H13NO2
SMILES:   OC(=O)Cc1ccc(NCC=C)cc1
InChI:   InChI=1/C11H13NO2/c1-2-7-12-10-5-3-9(4-6-10)8-11(13)14/h2-6,12H,1,7-8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -1.70844  SlogP: 1.91157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489331  Sterimol/B1: 2.57458  Sterimol/B2: 3.16698  Sterimol/B3: 3.60448
  Sterimol/B4: 4.40203  Sterimol/L: 15.1275 
 
 Surface and Volume Properties
  Accessible surface: 423.286  Positive charged surface: 261.517  Negative charged surface: 161.769  Volume: 196.375
  Hydrophobic surface: 253.488  Hydrophilic surface: 169.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02847092
PUBCHEM-ZINC02007458