MMsINC Database Search


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MMsINC code: MMs01554453

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCc1ccccc1)=O

InChI:

InChI=1/C17H13NO3/c19-16-10-14(13-8-4-5-9-15(13)18-16)17(20)21-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3964 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.40085	SlogP: 3.0319	Reactive groups: 0

Topological Properties
Globularity: 0.0664962	Sterimol/B1: 3.59665	Sterimol/B2: 3.76901	Sterimol/B3: 4.47436
Sterimol/B4: 5.8808	Sterimol/L: 14.3654

Surface and Volume Properties
Accessible surface: 503.08	Positive charged surface: 269.291	Negative charged surface: 233.789	Volume: 264.125
Hydrophobic surface: 386.419	Hydrophilic surface: 116.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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.