MMsINC Database Search


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MMsINC code: MMs00678488

Type: Neutral
Formula: C₂₁H₁₅NO₆

SMILES:

O(c1ccc(cc1)C(Oc1cc(ccc1)C(=O)C)=O)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.802 kcal/mol

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

Topological Properties
Globularity: 0.0304441	Sterimol/B1: 2.9858	Sterimol/B2: 3.2437	Sterimol/B3: 4.53507
Sterimol/B4: 5.5194	Sterimol/L: 21.1079

Surface and Volume Properties
Accessible surface: 639.916	Positive charged surface: 303.496	Negative charged surface: 336.42	Volume: 339.625
Hydrophobic surface: 485.627	Hydrophilic surface: 154.289

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.