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PUBCHEM-ZINC03872131

 MMsINC code: MMs03081001
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -3.7654  SlogP: 2.66937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22466  Sterimol/B1: 2.12336  Sterimol/B2: 2.24113  Sterimol/B3: 6.29682
  Sterimol/B4: 8.98854  Sterimol/L: 16.0633 
 
 Surface and Volume Properties
  Accessible surface: 606.13  Positive charged surface: 501.055  Negative charged surface: 105.075  Volume: 356.625
  Hydrophobic surface: 520.425  Hydrophilic surface: 85.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03081002
PUBCHEM-ZINC03872131