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CHEMBRIDGE-ZINC02270962

 MMsINC code: MMs00705715
Type: Ionized
Formula: C19H32NO3+
SMILES:   O(CCCC[NH+]1CC(CC(C1)C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C19H31NO3/c1-15-12-16(2)14-20(13-15)10-5-6-11-23-19-17(21-3)8-7-9-18(19)22-4/h7-9,15-16H,5-6,10-14H2,1-4H3/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.469 g/mol  logS: -2.97075  SlogP: 2.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597279  Sterimol/B1: 2.13313  Sterimol/B2: 3.50327  Sterimol/B3: 5.33361
  Sterimol/B4: 8.14445  Sterimol/L: 17.2432 
 
 Surface and Volume Properties
  Accessible surface: 655.92  Positive charged surface: 549.498  Negative charged surface: 106.422  Volume: 351.375
  Hydrophobic surface: 591.212  Hydrophilic surface: 64.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00705714
CHEMBRIDGE-ZINC02270962