MMsINC Database Search


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MMsINC code: MMs02093748

Type: Neutral
Formula: C₁₃H₁₁NO₅

SMILES:

O1c2c(OC1)cc1NC=C(C(OCC)=O)C(=O)c1c2

InChI:

InChI=1/C13H11NO5/c1-2-17-13(16)8-5-14-9-4-11-10(18-6-19-11)3-7(9)12(8)15/h3-5H,2,6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2102 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -2.60773	SlogP: 1.4705	Reactive groups: 1

Topological Properties
Globularity: 0.0120298	Sterimol/B1: 2.22228	Sterimol/B2: 2.40029	Sterimol/B3: 2.72882
Sterimol/B4: 6.20582	Sterimol/L: 15.6714

Surface and Volume Properties
Accessible surface: 464.268	Positive charged surface: 306.458	Negative charged surface: 157.81	Volume: 227.5
Hydrophobic surface: 294.643	Hydrophilic surface: 169.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.