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PUBCHEM-ZINC01996980

 MMsINC code: MMs02839785
Type: Neutral
Formula: C17H25NO3
SMILES:   O(C(=O)c1ccccc1)CCOCCN1CCCCC1C
InChI:   InChI=1/C17H25NO3/c1-15-7-5-6-10-18(15)11-12-20-13-14-21-17(19)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.8885  SlogP: 2.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112388  Sterimol/B1: 2.52476  Sterimol/B2: 3.46895  Sterimol/B3: 4.41951
  Sterimol/B4: 7.31783  Sterimol/L: 16.0421 
 
 Surface and Volume Properties
  Accessible surface: 589.674  Positive charged surface: 438.788  Negative charged surface: 150.886  Volume: 303.625
  Hydrophobic surface: 533.068  Hydrophilic surface: 56.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02839786
PUBCHEM-ZINC01996980