MMsINC Database Search


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MMsINC code: MMs00084449

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1c2c(C=C(C(=O)N(CC)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C18H15NO3/c1-2-19(14-9-4-3-5-10-14)17(20)15-12-13-8-6-7-11-16(13)22-18(15)21/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.452 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.99824	SlogP: 3.0421	Reactive groups: 0

Topological Properties
Globularity: 0.043504	Sterimol/B1: 2.49124	Sterimol/B2: 2.55788	Sterimol/B3: 3.71555
Sterimol/B4: 7.03034	Sterimol/L: 15.6606

Surface and Volume Properties
Accessible surface: 504.232	Positive charged surface: 278.937	Negative charged surface: 225.295	Volume: 276.25
Hydrophobic surface: 434.211	Hydrophilic surface: 70.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.