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PUBCHEM-ZINC00390273

 MMsINC code: MMs02671617
Type: Neutral
Formula: C18H21NO3
SMILES:   Oc1c(CN(C)C)c(O)ccc1C(=O)Cc1ccccc1C
InChI:   InChI=1/C18H21NO3/c1-12-6-4-5-7-13(12)10-17(21)14-8-9-16(20)15(18(14)22)11-19(2)3/h4-9,20,22H,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.14063  SlogP: 3.15959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990132  Sterimol/B1: 2.33178  Sterimol/B2: 3.96045  Sterimol/B3: 5.53741
  Sterimol/B4: 6.01095  Sterimol/L: 15.9311 
 
 Surface and Volume Properties
  Accessible surface: 547.711  Positive charged surface: 378.372  Negative charged surface: 169.339  Volume: 301.75
  Hydrophobic surface: 459.577  Hydrophilic surface: 88.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02671618
PUBCHEM-ZINC00390273