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PUBCHEM-ZINC02851458

 MMsINC code: MMs02938572
Type: Neutral
Formula: C15H25NO3
SMILES:   O(CC(O)CNC(CO)(C)C)c1cccc(C)c1C
InChI:   InChI=1/C15H25NO3/c1-11-6-5-7-14(12(11)2)19-9-13(18)8-16-15(3,4)10-17/h5-7,13,16-18H,8-10H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.08593  SlogP: 1.40364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408432  Sterimol/B1: 3.44435  Sterimol/B2: 3.5372  Sterimol/B3: 3.69073
  Sterimol/B4: 5.35238  Sterimol/L: 17.7379 
 
 Surface and Volume Properties
  Accessible surface: 554.488  Positive charged surface: 387.993  Negative charged surface: 166.495  Volume: 283.375
  Hydrophobic surface: 422.979  Hydrophilic surface: 131.509
 
 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


MMs02938573
PUBCHEM-ZINC02851458