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CHEMBRIDGE-ZINC04166310

 MMsINC code: MMs00764244
Type: Neutral
Formula: C18H29NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C18H29NO3/c1-13(2)16-5-7-18(8-6-16)21-12-17(20)11-19-9-14(3)22-15(4)10-19/h5-8,13-15,17,20H,9-12H2,1-4H3/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.58087  SlogP: 2.6589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393602  Sterimol/B1: 2.42941  Sterimol/B2: 3.45879  Sterimol/B3: 3.92672
  Sterimol/B4: 6.95074  Sterimol/L: 19.0094 
 
 Surface and Volume Properties
  Accessible surface: 628.964  Positive charged surface: 455.216  Negative charged surface: 173.748  Volume: 327.125
  Hydrophobic surface: 486.394  Hydrophilic surface: 142.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00764245
CHEMBRIDGE-ZINC04166310