MMsINC Database Search


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MMsINC code: MMs02197171

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H11NO3/c1-10(16)11-4-6-13(7-5-11)18-14(17)12-3-2-8-15-9-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2122 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.55307	SlogP: 2.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0431671	Sterimol/B1: 2.71355	Sterimol/B2: 3.2562	Sterimol/B3: 3.50189
Sterimol/B4: 4.12418	Sterimol/L: 16.4215

Surface and Volume Properties
Accessible surface: 472.996	Positive charged surface: 282.818	Negative charged surface: 190.177	Volume: 228
Hydrophobic surface: 382.855	Hydrophilic surface: 90.141

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.