MMsINC Database Search


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MMsINC code: MMs00547672

Type: Ionized
Formula: C₁₅H₈NO₅-

SMILES:

O1c2c(C=Cc3c1cccc3)c(cc([N+](=O)[O-])c2)C(=O)[O-]

InChI:

InChI=1/C15H9NO5/c17-15(18)12-7-10(16(19)20)8-14-11(12)6-5-9-3-1-2-4-13(9)21-14/h1-8H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8985 kcal/mol

Physical Properties
Molecular Weight: 282.231 g/mol	logS: -4.78945	SlogP: 2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0492465	Sterimol/B1: 2.16072	Sterimol/B2: 3.75944	Sterimol/B3: 5.08998
Sterimol/B4: 5.31332	Sterimol/L: 13.3037

Surface and Volume Properties
Accessible surface: 454.771	Positive charged surface: 182.415	Negative charged surface: 272.356	Volume: 239.625
Hydrophobic surface: 290.553	Hydrophilic surface: 164.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00547671
CHEMBLOCK-ZINC04342846