MMsINC Database Search


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MMsINC code: MMs01510346

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

Oc1cc(ccc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C17H13NO5/c19-12-5-3-4-11(10-12)17(22)23-9-8-18-15(20)13-6-1-2-7-14(13)16(18)21/h1-7,10,19H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0955 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.74885	SlogP: 1.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0861674	Sterimol/B1: 2.29938	Sterimol/B2: 3.33141	Sterimol/B3: 4.79043
Sterimol/B4: 6.8471	Sterimol/L: 15.3428

Surface and Volume Properties
Accessible surface: 537.884	Positive charged surface: 307.404	Negative charged surface: 230.48	Volume: 280.25
Hydrophobic surface: 386.21	Hydrophilic surface: 151.674

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.