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ENAMINE-ZINC06790340

 MMsINC code: MMs01699461
Type: Ionized
Formula: C17H30NO4+
SMILES:   O(CC(O)C[NH2+]CCCO)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C17H29NO4/c1-17(2,3)15-10-14(21-4)6-7-16(15)22-12-13(20)11-18-8-5-9-19/h6-7,10,13,18-20H,5,8-9,11-12H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.43 g/mol  logS: -2.73101  SlogP: 0.6782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374972  Sterimol/B1: 2.55382  Sterimol/B2: 3.5161  Sterimol/B3: 3.78699
  Sterimol/B4: 7.96511  Sterimol/L: 19.5269 
 
 Surface and Volume Properties
  Accessible surface: 617.499  Positive charged surface: 487.044  Negative charged surface: 130.454  Volume: 331.25
  Hydrophobic surface: 460.399  Hydrophilic surface: 157.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01699460
ENAMINE-ZINC06790340