MMsINC Database Search


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MMsINC code: MMs01242427

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(C(=O)c1cccnc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C14H11NO4/c1-18-14(17)11-6-2-3-7-12(11)19-13(16)10-5-4-8-15-9-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1455 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.62253	SlogP: 2.0874	Reactive groups: 0

Topological Properties
Globularity: 0.0826581	Sterimol/B1: 2.24912	Sterimol/B2: 3.58732	Sterimol/B3: 3.59049
Sterimol/B4: 8.77849	Sterimol/L: 13.9331

Surface and Volume Properties
Accessible surface: 475.342	Positive charged surface: 321.432	Negative charged surface: 153.911	Volume: 238.375
Hydrophobic surface: 409.222	Hydrophilic surface: 66.12

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.