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ASINEX-ZINC04476039

 MMsINC code: MMs00339718
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1ccc(OC)cc1C(NCCO)C
InChI:   InChI=1/C12H19NO3/c1-9(13-6-7-14)11-8-10(15-2)4-5-12(11)16-3/h4-5,8-9,13-14H,6-7H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.35081  SlogP: 1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903577  Sterimol/B1: 2.22069  Sterimol/B2: 4.53874  Sterimol/B3: 4.55452
  Sterimol/B4: 7.14881  Sterimol/L: 12.2958 
 
 Surface and Volume Properties
  Accessible surface: 473.13  Positive charged surface: 384.555  Negative charged surface: 88.5746  Volume: 231
  Hydrophobic surface: 382.27  Hydrophilic surface: 90.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00339719
ASINEX-ZINC04476039