MMsINC Database Search


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MMsINC code: MMs02133430

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(C(=O)c1ccccc1-n1cccc1C(OC)=O)C

InChI:

InChI=1/C14H13NO4/c1-18-13(16)10-6-3-4-7-11(10)15-9-5-8-12(15)14(17)19-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8482 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.46235	SlogP: 2.0505	Reactive groups: 0

Topological Properties
Globularity: 0.548699	Sterimol/B1: 2.35448	Sterimol/B2: 2.70002	Sterimol/B3: 7.04789
Sterimol/B4: 7.61518	Sterimol/L: 11.0139

Surface and Volume Properties
Accessible surface: 464.002	Positive charged surface: 312.882	Negative charged surface: 151.12	Volume: 242.25
Hydrophobic surface: 400.069	Hydrophilic surface: 63.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.