MMsINC Database Search


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MMsINC code: MMs00670812

Type: Neutral
Formula: C₂₁H₁₅NO₆

SMILES:

O(c1ccc(cc1)C(Oc1ccc(cc1)C(=O)C)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H15NO6/c1-14(23)15-2-8-20(9-3-15)28-21(24)16-4-10-18(11-5-16)27-19-12-6-17(7-13-19)22(25)26/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.719 kcal/mol

Physical Properties
Molecular Weight: 377.352 g/mol	logS: -6.38415	SlogP: 4.8089	Reactive groups: 0

Topological Properties
Globularity: 0.0270706	Sterimol/B1: 3.73835	Sterimol/B2: 3.75102	Sterimol/B3: 3.78652
Sterimol/B4: 5.33961	Sterimol/L: 21.3673

Surface and Volume Properties
Accessible surface: 635.671	Positive charged surface: 302.333	Negative charged surface: 333.338	Volume: 338
Hydrophobic surface: 483.921	Hydrophilic surface: 151.75

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.