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CHEMDIV-ZINC02922677

 MMsINC code: MMs00891570
Type: Neutral
Formula: C18H29NO3
SMILES:   O1CCN(CC1)CCC(O)(C)c1ccc(OCCCC)cc1
InChI:   InChI=1/C18H29NO3/c1-3-4-13-22-17-7-5-16(6-8-17)18(2,20)9-10-19-11-14-21-15-12-19/h5-8,20H,3-4,9-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.96883  SlogP: 3.1068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363021  Sterimol/B1: 3.23338  Sterimol/B2: 3.4823  Sterimol/B3: 3.80055
  Sterimol/B4: 6.75215  Sterimol/L: 19.2261 
 
 Surface and Volume Properties
  Accessible surface: 609.526  Positive charged surface: 473.142  Negative charged surface: 136.384  Volume: 325.5
  Hydrophobic surface: 516.361  Hydrophilic surface: 93.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00891571
CHEMDIV-ZINC02922677