MMsINC Database Search


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MMsINC code: MMs01587188

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C19H16N2O5/c1-11-17(15-5-3-4-6-16(15)20-11)18(22)12(2)26-19(23)13-7-9-14(10-8-13)21(24)25/h3-10,12,20H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.321 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -5.58659	SlogP: 3.81272	Reactive groups: 0

Topological Properties
Globularity: 0.0552869	Sterimol/B1: 2.32145	Sterimol/B2: 3.28906	Sterimol/B3: 4.15914
Sterimol/B4: 7.60373	Sterimol/L: 19.0987

Surface and Volume Properties
Accessible surface: 594.497	Positive charged surface: 276.747	Negative charged surface: 313.981	Volume: 320.25
Hydrophobic surface: 412.501	Hydrophilic surface: 181.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.