MMsINC Database Search


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MMsINC code: MMs03263907

Type: Neutral
Formula: C₁₄H₉NO₅

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3O)c(N)cc1

InChI:

InChI=1/C14H9NO5/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,16-18H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6528 kcal/mol

Physical Properties
Molecular Weight: 271.228 g/mol	logS: -2.52003	SlogP: 1.161	Reactive groups: 0

Topological Properties
Globularity: 0.0107196	Sterimol/B1: 2.09896	Sterimol/B2: 2.28922	Sterimol/B3: 4.29724
Sterimol/B4: 5.11821	Sterimol/L: 12.384

Surface and Volume Properties
Accessible surface: 431.117	Positive charged surface: 273.913	Negative charged surface: 157.204	Volume: 224.625
Hydrophobic surface: 208.379	Hydrophilic surface: 222.738

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.