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NCID-ZINC01681037

 MMsINC code: MMs02315014
Type: Neutral
Formula: C15H24N2O3
SMILES:   Oc1cc(ccc1O)C(O)C(NCCN1CCCC1)C
InChI:   InChI=1/C15H24N2O3/c1-11(16-6-9-17-7-2-3-8-17)15(20)12-4-5-13(18)14(19)10-12/h4-5,10-11,15-16,18-20H,2-3,6-9H2,1H3/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -0.97642  SlogP: 1.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474414  Sterimol/B1: 2.26905  Sterimol/B2: 2.45786  Sterimol/B3: 4.46249
  Sterimol/B4: 6.38326  Sterimol/L: 17.4547 
 
 Surface and Volume Properties
  Accessible surface: 548.727  Positive charged surface: 405.511  Negative charged surface: 143.216  Volume: 281
  Hydrophobic surface: 381.736  Hydrophilic surface: 166.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02315015
NCID-ZINC01681037