MMsINC Database Search


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MMsINC code: MMs02190813

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

Oc1ccc(cc1)\C=C\1/CN(c2c(cccc2)C/1=O)C(=O)C

InChI:

InChI=1/C18H15NO3/c1-12(20)19-11-14(10-13-6-8-15(21)9-7-13)18(22)16-4-2-3-5-17(16)19/h2-10,21H,11H2,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.789 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.86345	SlogP: 3.025	Reactive groups: 1

Topological Properties
Globularity: 0.0638263	Sterimol/B1: 1.969	Sterimol/B2: 2.24175	Sterimol/B3: 4.18173
Sterimol/B4: 8.88546	Sterimol/L: 13.4785

Surface and Volume Properties
Accessible surface: 509.052	Positive charged surface: 290.297	Negative charged surface: 218.755	Volume: 277.375
Hydrophobic surface: 401.139	Hydrophilic surface: 107.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.