MMsINC Database Search


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MMsINC code: MMs02110453

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

O1c2cc(COC(=O)c3ccc(cc3)C)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C16H13NO6/c1-10-2-4-11(5-3-10)16(18)21-8-12-6-14-15(23-9-22-14)7-13(12)17(19)20/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8019 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.75376	SlogP: 3.25532	Reactive groups: 0

Topological Properties
Globularity: 0.00859125	Sterimol/B1: 2.33406	Sterimol/B2: 2.73805	Sterimol/B3: 4.07863
Sterimol/B4: 6.68863	Sterimol/L: 15.6993

Surface and Volume Properties
Accessible surface: 534.166	Positive charged surface: 280.68	Negative charged surface: 253.486	Volume: 273.5
Hydrophobic surface: 367.364	Hydrophilic surface: 166.802

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.