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PUBCHEM-ZINC03680332

 MMsINC code: MMs03040981
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(C)c1cc(C(O)CN2CCNCC2)c(cc1OC)C
InChI:   InChI=1/C15H24N2O3/c1-11-8-14(19-2)15(20-3)9-12(11)13(18)10-17-6-4-16-5-7-17/h8-9,13,16,18H,4-7,10H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.54425  SlogP: 1.04632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704732  Sterimol/B1: 2.25129  Sterimol/B2: 2.95221  Sterimol/B3: 3.89135
  Sterimol/B4: 8.15727  Sterimol/L: 15.8018 
 
 Surface and Volume Properties
  Accessible surface: 530.022  Positive charged surface: 445.568  Negative charged surface: 84.4547  Volume: 283.25
  Hydrophobic surface: 445.14  Hydrophilic surface: 84.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03040982
PUBCHEM-ZINC03680332