MMsINC Database Search


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MMsINC code: MMs00610003

Type: Neutral
Formula: C₁₇H₁₁NO₆

SMILES:

O1c2c(ccc(OC(=O)c3cc([N+](=O)[O-])ccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C17H11NO6/c1-10-7-16(19)24-15-9-13(5-6-14(10)15)23-17(20)11-3-2-4-12(8-11)18(21)22/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.134 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -6.00569	SlogP: 3.1363	Reactive groups: 0

Topological Properties
Globularity: 0.0515722	Sterimol/B1: 3.03467	Sterimol/B2: 3.05361	Sterimol/B3: 4.2717
Sterimol/B4: 5.88203	Sterimol/L: 17.3493

Surface and Volume Properties
Accessible surface: 542.441	Positive charged surface: 244.543	Negative charged surface: 297.898	Volume: 279.25
Hydrophobic surface: 361.636	Hydrophilic surface: 180.805

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.