MMsINC Database Search


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MMsINC code: MMs01658461

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9344 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.15576	SlogP: 3.2076	Reactive groups: 0

Topological Properties
Globularity: 0.0022318	Sterimol/B1: 2.37207	Sterimol/B2: 2.37801	Sterimol/B3: 3.69861
Sterimol/B4: 4.84416	Sterimol/L: 17.9116

Surface and Volume Properties
Accessible surface: 526.82	Positive charged surface: 273.147	Negative charged surface: 248.66	Volume: 265.75
Hydrophobic surface: 404.911	Hydrophilic surface: 121.909

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.