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IBS-ZINC01831740

 MMsINC code: MMs01778109
Type: Neutral
Formula: C18H29NO3
SMILES:   O1CCC(O)(CC1(CC)C)CCNCc1ccc(OC)cc1
InChI:   InChI=1/C18H29NO3/c1-4-17(2)14-18(20,10-12-22-17)9-11-19-13-15-5-7-16(21-3)8-6-15/h5-8,19-20H,4,9-14H2,1-3H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.7262  SlogP: 3.1515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046831  Sterimol/B1: 2.96117  Sterimol/B2: 3.00904  Sterimol/B3: 3.97308
  Sterimol/B4: 5.21966  Sterimol/L: 20.1488 
 
 Surface and Volume Properties
  Accessible surface: 598.678  Positive charged surface: 459.169  Negative charged surface: 139.509  Volume: 322.125
  Hydrophobic surface: 505.474  Hydrophilic surface: 93.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01778110
IBS-ZINC01831740