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CHEMDIV-ZINC00235756

 MMsINC code: MMs00844889
Type: Neutral
Formula: C18H21NO5
SMILES:   O1c2c(c3OC(=O)C=Cc3cc2)C(N2CCOCC2)C(O)C1(C)C
InChI:   InChI=1/C18H21NO5/c1-18(2)17(21)15(19-7-9-22-10-8-19)14-12(24-18)5-3-11-4-6-13(20)23-16(11)14/h3-6,15,17,21H,7-10H2,1-2H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -3.58503  SlogP: 1.6195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199108  Sterimol/B1: 3.43697  Sterimol/B2: 4.08562  Sterimol/B3: 4.65466
  Sterimol/B4: 7.22241  Sterimol/L: 12.9384 
 
 Surface and Volume Properties
  Accessible surface: 509.679  Positive charged surface: 352.45  Negative charged surface: 157.229  Volume: 302.75
  Hydrophobic surface: 393.314  Hydrophilic surface: 116.365
 
 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


MMs00844890
CHEMDIV-ZINC00235756