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IFLAB-ZINC04279517

 MMsINC code: MMs02035546
Type: Neutral
Formula: C13H20BrNO3
SMILES:   Brc1ccc(OCC(O)CNC(CC)CO)cc1
InChI:   InChI=1/C13H20BrNO3/c1-2-11(8-16)15-7-12(17)9-18-13-5-3-10(14)4-6-13/h3-6,11-12,15-17H,2,7-9H2,1H3/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.211 g/mol  logS: -2.41649  SlogP: 1.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616688  Sterimol/B1: 2.08637  Sterimol/B2: 2.89686  Sterimol/B3: 4.26011
  Sterimol/B4: 5.81971  Sterimol/L: 17.3193 
 
 Surface and Volume Properties
  Accessible surface: 546.952  Positive charged surface: 328.927  Negative charged surface: 218.024  Volume: 276
  Hydrophobic surface: 428.928  Hydrophilic surface: 118.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02035547
IFLAB-ZINC04279517