MMsINC Database Search


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MMsINC code: MMs00645804

Type: Neutral
Formula: C₁₉H₁₁NO₅

SMILES:

O1c2c(cccc2)C(=O)C(OC(=O)c2cccnc2)=C1c1occc1

InChI:

InChI=1/C19H11NO5/c21-16-13-6-1-2-7-14(13)24-17(15-8-4-10-23-15)18(16)25-19(22)12-5-3-9-20-11-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4537 kcal/mol

Physical Properties
Molecular Weight: 333.299 g/mol	logS: -5.19201	SlogP: 3.4755	Reactive groups: 1

Topological Properties
Globularity: 0.0493203	Sterimol/B1: 2.80081	Sterimol/B2: 3.52354	Sterimol/B3: 3.65785
Sterimol/B4: 8.48494	Sterimol/L: 16.243

Surface and Volume Properties
Accessible surface: 551.63	Positive charged surface: 307.835	Negative charged surface: 243.794	Volume: 297
Hydrophobic surface: 474.771	Hydrophilic surface: 76.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.