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PUBCHEM-ZINC02041005

 MMsINC code: MMs02862996
Type: Neutral
Formula: C18H29NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)CC(CN(CC)CC)(C)C
InChI:   InChI=1/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.65772  SlogP: 2.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854623  Sterimol/B1: 2.31833  Sterimol/B2: 3.96813  Sterimol/B3: 4.21615
  Sterimol/B4: 6.46205  Sterimol/L: 17.2325 
 
 Surface and Volume Properties
  Accessible surface: 586.88  Positive charged surface: 415.211  Negative charged surface: 171.669  Volume: 328.75
  Hydrophobic surface: 457.803  Hydrophilic surface: 129.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02862997
PUBCHEM-ZINC02041005