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PUBCHEM-ZINC02004710

 MMsINC code: MMs02845401
Type: Ionized
Formula: C18H30NO4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c(C(OC)=O)c(ccc1C(C)C)C
InChI:   InChI=1/C18H29NO4/c1-11(2)15-8-7-13(5)16(18(21)22-6)17(15)23-10-14(20)9-19-12(3)4/h7-8,11-12,14,19-20H,9-10H2,1-6H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.441 g/mol  logS: -3.67625  SlogP: 1.61652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719571  Sterimol/B1: 2.66248  Sterimol/B2: 3.2573  Sterimol/B3: 3.678
  Sterimol/B4: 9.08257  Sterimol/L: 15.4815 
 
 Surface and Volume Properties
  Accessible surface: 609.703  Positive charged surface: 456.152  Negative charged surface: 153.55  Volume: 342.125
  Hydrophobic surface: 476.65  Hydrophilic surface: 133.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02845400
PUBCHEM-ZINC02004710