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CHEMBRIDGE-ZINC02822742

 MMsINC code: MMs00719450
Type: Neutral
Formula: C18H29NO3
SMILES:   O1C(CN(CC1C)CCOCCOc1cc(ccc1)CC)C
InChI:   InChI=1/C18H29NO3/c1-4-17-6-5-7-18(12-17)21-11-10-20-9-8-19-13-15(2)22-16(3)14-19/h5-7,12,15-16H,4,8-11,13-14H2,1-3H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.41083  SlogP: 2.75357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986828  Sterimol/B1: 2.99836  Sterimol/B2: 3.76595  Sterimol/B3: 4.93718
  Sterimol/B4: 7.45698  Sterimol/L: 17.0888 
 
 Surface and Volume Properties
  Accessible surface: 646.701  Positive charged surface: 495.892  Negative charged surface: 150.808  Volume: 326.5
  Hydrophobic surface: 562.323  Hydrophilic surface: 84.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00719451
CHEMBRIDGE-ZINC02822742