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PUBCHEM-ZINC02032529

 MMsINC code: MMs02859446
Type: Neutral
Formula: C15H23NO3
SMILES:   O(C)c1cc(cc(CNC(CC)CO)c1O)CC=C
InChI:   InChI=1/C15H23NO3/c1-4-6-11-7-12(9-16-13(5-2)10-17)15(18)14(8-11)19-3/h4,7-8,13,16-18H,1,5-6,9-10H2,2-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.61186  SlogP: 2.25617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556536  Sterimol/B1: 2.99382  Sterimol/B2: 3.12919  Sterimol/B3: 3.93603
  Sterimol/B4: 7.12798  Sterimol/L: 14.9171 
 
 Surface and Volume Properties
  Accessible surface: 548.335  Positive charged surface: 409.923  Negative charged surface: 138.412  Volume: 279.25
  Hydrophobic surface: 380.629  Hydrophilic surface: 167.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02859447
PUBCHEM-ZINC02032529