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NCID-ZINC01699133

 MMsINC code: MMs02329335
Type: Neutral
Formula: C15H21NO3
SMILES:   O1CCN(CC1)CC(C(=O)c1ccc(OC)cc1)C
InChI:   InChI=1/C15H21NO3/c1-12(11-16-7-9-19-10-8-16)15(17)13-3-5-14(18-2)6-4-13/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.01323  SlogP: 1.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618783  Sterimol/B1: 1.97312  Sterimol/B2: 3.71383  Sterimol/B3: 5.19016
  Sterimol/B4: 5.28621  Sterimol/L: 16.3645 
 
 Surface and Volume Properties
  Accessible surface: 508.239  Positive charged surface: 387.422  Negative charged surface: 120.817  Volume: 267.125
  Hydrophobic surface: 437.871  Hydrophilic surface: 70.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02329336
NCID-ZINC01699133