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CHEMBRIDGE-ZINC04657655

 MMsINC code: MMs00774994
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1cc(OC)ccc1CNC(C(O)c1ccccc1)C
InChI:   InChI=1/C18H23NO3/c1-13(18(20)14-7-5-4-6-8-14)19-12-15-9-10-16(21-2)11-17(15)22-3/h4-11,13,18-20H,12H2,1-3H3/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.11871  SlogP: 3.2774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390985  Sterimol/B1: 2.61802  Sterimol/B2: 4.2226  Sterimol/B3: 4.40739
  Sterimol/B4: 5.64366  Sterimol/L: 18.2945 
 
 Surface and Volume Properties
  Accessible surface: 576.201  Positive charged surface: 408.718  Negative charged surface: 167.483  Volume: 308.75
  Hydrophobic surface: 499.84  Hydrophilic surface: 76.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00774995
CHEMBRIDGE-ZINC04657655