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ACDBLOCKS-ZINC02582612

 MMsINC code: MMs00001024
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1NCCCC1
InChI:   InChI=1/C14H21NO3/c1-16-12-8-10(11-6-4-5-7-15-11)9-13(17-2)14(12)18-3/h8-9,11,15H,4-7H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.03067  SlogP: 2.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109879  Sterimol/B1: 2.20322  Sterimol/B2: 2.87613  Sterimol/B3: 4.21962
  Sterimol/B4: 9.4811  Sterimol/L: 14.0275 
 
 Surface and Volume Properties
  Accessible surface: 502.817  Positive charged surface: 443.429  Negative charged surface: 59.3877  Volume: 256.25
  Hydrophobic surface: 461.852  Hydrophilic surface: 40.965
 
 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


MMs00001025
ACDBLOCKS-ZINC02582612