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ENAMINE-ZINC06552533

 MMsINC code: MMs01672347
Type: Ionized
Formula: C18H32NO4+
SMILES:   O(CC(O)C[NH2+]CCCOC)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C18H31NO4/c1-18(2,3)16-11-15(22-5)7-8-17(16)23-13-14(20)12-19-9-6-10-21-4/h7-8,11,14,19-20H,6,9-10,12-13H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.457 g/mol  logS: -3.07619  SlogP: 1.3323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290407  Sterimol/B1: 2.55808  Sterimol/B2: 3.52003  Sterimol/B3: 3.78449
  Sterimol/B4: 7.98982  Sterimol/L: 21.1875 
 
 Surface and Volume Properties
  Accessible surface: 656.079  Positive charged surface: 538.646  Negative charged surface: 117.433  Volume: 351.75
  Hydrophobic surface: 540.03  Hydrophilic surface: 116.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01672346
ENAMINE-ZINC06552533