MMsINC Database Search


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MMsINC code: MMs00631105

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

O1c2cc(OC)ccc2C=C(c2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C16H11NO5/c1-21-13-7-4-11-8-14(16(18)22-15(11)9-13)10-2-5-12(6-3-10)17(19)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.191 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -5.3891	SlogP: 3.063	Reactive groups: 0

Topological Properties
Globularity: 0.0307219	Sterimol/B1: 2.8462	Sterimol/B2: 3.28046	Sterimol/B3: 3.41006
Sterimol/B4: 4.40928	Sterimol/L: 17.8672

Surface and Volume Properties
Accessible surface: 515.647	Positive charged surface: 263.943	Negative charged surface: 251.704	Volume: 257.375
Hydrophobic surface: 367.786	Hydrophilic surface: 147.861

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.