MMsINC Database Search


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MMsINC code: MMs02500277

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1ccccc1\C=C\C(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H15NO2/c1-12-18(14-7-3-4-8-15(14)19-12)17(21)11-10-13-6-2-5-9-16(13)20/h2-11,19-20H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9859 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.20485	SlogP: 4.07802	Reactive groups: 1

Topological Properties
Globularity: 0.112028	Sterimol/B1: 2.24951	Sterimol/B2: 3.88439	Sterimol/B3: 4.84239
Sterimol/B4: 8.26647	Sterimol/L: 15.2146

Surface and Volume Properties
Accessible surface: 535.124	Positive charged surface: 286.687	Negative charged surface: 243.342	Volume: 276.5
Hydrophobic surface: 432.391	Hydrophilic surface: 102.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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.