MMsINC Database Search


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MMsINC code: MMs01738495

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

Oc1cc(O)ccc1C(=O)Cc1[n+]([O-])cccc1

InChI:

InChI=1/C13H11NO4/c15-10-4-5-11(13(17)8-10)12(16)7-9-3-1-2-6-14(9)18/h1-6,8,15,17H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2694 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.02333	SlogP: 1.15657	Reactive groups: 0

Topological Properties
Globularity: 0.0816201	Sterimol/B1: 2.41867	Sterimol/B2: 3.95605	Sterimol/B3: 4.10285
Sterimol/B4: 5.40071	Sterimol/L: 14.7931

Surface and Volume Properties
Accessible surface: 450.538	Positive charged surface: 242.452	Negative charged surface: 208.086	Volume: 220.375
Hydrophobic surface: 302.675	Hydrophilic surface: 147.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.