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ACDBLOCKS-ZINC02582612

 MMsINC code: MMs00001025
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[NH2+]CCCC1
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/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.00628  SlogP: 1.5963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105043  Sterimol/B1: 2.12988  Sterimol/B2: 3.35504  Sterimol/B3: 3.8998
  Sterimol/B4: 9.49403  Sterimol/L: 14.1968 
 
 Surface and Volume Properties
  Accessible surface: 505.595  Positive charged surface: 452.762  Negative charged surface: 52.8323  Volume: 263.375
  Hydrophobic surface: 448.634  Hydrophilic surface: 56.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00001024
ACDBLOCKS-ZINC02582612