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NCID-ZINC01563684

 MMsINC code: MMs02225454
Type: Neutral
Formula: C14H19NO3
SMILES:   O(C)c1ccc(cc1)CC1CCCNC1C(O)=O
InChI:   InChI=1/C14H19NO3/c1-18-12-6-4-10(5-7-12)9-11-3-2-8-15-13(11)14(16)17/h4-7,11,13,15H,2-3,8-9H2,1H3,(H,16,17)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -1.86178  SlogP: 1.69047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876349  Sterimol/B1: 3.14025  Sterimol/B2: 3.45136  Sterimol/B3: 4.05863
  Sterimol/B4: 5.72474  Sterimol/L: 13.8547 
 
 Surface and Volume Properties
  Accessible surface: 475.945  Positive charged surface: 342.727  Negative charged surface: 133.218  Volume: 245.375
  Hydrophobic surface: 360.536  Hydrophilic surface: 115.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.