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OTAVA-ZINC05520575

 MMsINC code: MMs02599258
Type: Neutral
Formula: C10H13NO3
SMILES:   OC(=O)c1ccccc1NCCCO
InChI:   InChI=1/C10H13NO3/c12-7-3-6-11-9-5-2-1-4-8(9)10(13)14/h1-2,4-5,11-12H,3,6-7H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.14997  SlogP: 1.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200961  Sterimol/B1: 2.46189  Sterimol/B2: 2.49205  Sterimol/B3: 3.30628
  Sterimol/B4: 6.49254  Sterimol/L: 13.1553 
 
 Surface and Volume Properties
  Accessible surface: 410.084  Positive charged surface: 277.981  Negative charged surface: 132.103  Volume: 189.25
  Hydrophobic surface: 259.493  Hydrophilic surface: 150.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02599259
OTAVA-ZINC05520575