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NCID-ZINC05722722

 MMsINC code: MMs02489560
Type: Neutral
Formula: C16H19NO3
SMILES:   O(C)c1cc2C34C(N(CC3)Cc2cc1O)CC(O)C=C4
InChI:   InChI=1/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -1.88225  SlogP: 1.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152616  Sterimol/B1: 2.10747  Sterimol/B2: 3.50469  Sterimol/B3: 3.8735
  Sterimol/B4: 7.48439  Sterimol/L: 12.5989 
 
 Surface and Volume Properties
  Accessible surface: 476.369  Positive charged surface: 369.696  Negative charged surface: 106.672  Volume: 260.25
  Hydrophobic surface: 337.35  Hydrophilic surface: 139.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02489561
NCID-ZINC05722722