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PUBCHEM-ZINC03632443

 MMsINC code: MMs03028186
Type: Neutral
Formula: C18H31NO3
SMILES:   OC1CCC(CC1)C1(CCCC=C1)CC(OCCN(C)C)=O
InChI:   InChI=1/C18H31NO3/c1-19(2)12-13-22-17(21)14-18(10-4-3-5-11-18)15-6-8-16(20)9-7-15/h4,10,15-16,20H,3,5-9,11-14H2,1-2H3/t15-,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -2.43319  SlogP: 2.7589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114681  Sterimol/B1: 2.65562  Sterimol/B2: 4.93128  Sterimol/B3: 4.98421
  Sterimol/B4: 6.13379  Sterimol/L: 15.4001 
 
 Surface and Volume Properties
  Accessible surface: 580.901  Positive charged surface: 489.069  Negative charged surface: 91.8321  Volume: 324
  Hydrophobic surface: 501.001  Hydrophilic surface: 79.9
 
 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


MMs03028187
PUBCHEM-ZINC03632443