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NCID-ZINC04411132

 MMsINC code: MMs02385806
Type: Neutral
Formula: C17H19NO4
SMILES:   O1c2c(OC1)cc1C34C(N(Cc1c2OC)CC3)CC=CC4O
InChI:   InChI=1/C17H19NO4/c1-20-15-10-8-18-6-5-17(13(18)3-2-4-14(17)19)11(10)7-12-16(15)22-9-21-12/h2,4,7,13-14,19H,3,5-6,8-9H2,1H3/t13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -1.87945  SlogP: 1.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115474  Sterimol/B1: 2.27697  Sterimol/B2: 3.38191  Sterimol/B3: 3.74689
  Sterimol/B4: 7.16445  Sterimol/L: 13.1482 
 
 Surface and Volume Properties
  Accessible surface: 484.349  Positive charged surface: 391.122  Negative charged surface: 93.2274  Volume: 276.5
  Hydrophobic surface: 353.695  Hydrophilic surface: 130.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02385807
NCID-ZINC04411132