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IBS-ZINC04029120

 MMsINC code: MMs01875771
Type: Neutral
Formula: C15H21NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(O)C)c2OC
InChI:   InChI=1/C15H21NO4/c1-9(17)6-11-13-10(4-5-16(11)2)7-12-14(15(13)18-3)20-8-19-12/h7,9,11,17H,4-6,8H2,1-3H3/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -1.77212  SlogP: 1.81927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314092  Sterimol/B1: 2.21714  Sterimol/B2: 2.56438  Sterimol/B3: 6.16017
  Sterimol/B4: 8.094  Sterimol/L: 12.8371 
 
 Surface and Volume Properties
  Accessible surface: 479.366  Positive charged surface: 401.014  Negative charged surface: 78.3522  Volume: 268.25
  Hydrophobic surface: 380.639  Hydrophilic surface: 98.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01875772
IBS-ZINC04029120