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IFLAB-ZINC00129843

 MMsINC code: MMs01974598
Type: Ionized
Formula: C18H24NO5-
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)/p-1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.392 g/mol  logS: -3.04531  SlogP: 0.91877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504281  Sterimol/B1: 2.06896  Sterimol/B2: 2.95692  Sterimol/B3: 4.37511
  Sterimol/B4: 7.30536  Sterimol/L: 17.1187 
 
 Surface and Volume Properties
  Accessible surface: 603.237  Positive charged surface: 455.723  Negative charged surface: 147.514  Volume: 328.375
  Hydrophobic surface: 501.525  Hydrophilic surface: 101.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01974597
IFLAB-ZINC00129843