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CHEMBRIDGE-ZINC02900288

 MMsINC code: MMs00738767
Type: Neutral
Formula: C16H25NO3
SMILES:   Oc1ccc(cc1)C(OC(C(CN(CC)CC)C)C)=O
InChI:   InChI=1/C16H25NO3/c1-5-17(6-2)11-12(3)13(4)20-16(19)14-7-9-15(18)10-8-14/h7-10,12-13,18H,5-6,11H2,1-4H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.68772  SlogP: 2.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817141  Sterimol/B1: 2.55306  Sterimol/B2: 3.43338  Sterimol/B3: 4.7467
  Sterimol/B4: 5.12516  Sterimol/L: 17.3418 
 
 Surface and Volume Properties
  Accessible surface: 553.183  Positive charged surface: 365.567  Negative charged surface: 187.616  Volume: 294
  Hydrophobic surface: 393.804  Hydrophilic surface: 159.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00738768
CHEMBRIDGE-ZINC02900288