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MMsINC code: MMs01721543

Type: Tautomer
Formula: C₂₂H₂₃NO₃

SMILES:

Oc1cc(ccc1)\C=C/1\CN(C\C(=C/c2cc(O)ccc2)\C\1=O)CCC

InChI:

InChI=1/C22H23NO3/c1-2-9-23-14-18(10-16-5-3-7-20(24)12-16)22(26)19(15-23)11-17-6-4-8-21(25)13-17/h3-8,10-13,24-25H,2,9,14-15H2,1H3/b18-10-,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4123 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.34032	SlogP: 3.8595	Reactive groups: 1

Topological Properties
Globularity: 0.0952452	Sterimol/B1: 2.29361	Sterimol/B2: 2.33477	Sterimol/B3: 4.62521
Sterimol/B4: 10.5652	Sterimol/L: 15.4184

Surface and Volume Properties
Accessible surface: 634.441	Positive charged surface: 391.759	Negative charged surface: 242.681	Volume: 349.875
Hydrophobic surface: 478.881	Hydrophilic surface: 155.56

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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Parent related molecule:

MMs01721542
ENAMINE-ZINC07060307