MMsINC Database Search


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MMsINC code: MMs02738677

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

OC(=O)Cn1cc(c2c1cccc2)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2318 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.63744	SlogP: 3.2233	Reactive groups: 0

Topological Properties
Globularity: 0.0665974	Sterimol/B1: 2.93551	Sterimol/B2: 3.78029	Sterimol/B3: 5.1183
Sterimol/B4: 6.05054	Sterimol/L: 13.964

Surface and Volume Properties
Accessible surface: 506.257	Positive charged surface: 267.196	Negative charged surface: 233.937	Volume: 265.375
Hydrophobic surface: 375.727	Hydrophilic surface: 130.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02738678
PUBCHEM-ZINC00818457