MMsINC Database Search


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MMsINC code: MMs01513893

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C17H13NO4/c19-12-7-5-11(6-8-12)17(21)22-10-16(20)14-9-18-15-4-2-1-3-13(14)15/h1-9,18-19H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1148 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -3.79381	SlogP: 2.9132	Reactive groups: 0

Topological Properties
Globularity: 0.00302197	Sterimol/B1: 2.35938	Sterimol/B2: 2.3904	Sterimol/B3: 2.54701
Sterimol/B4: 6.31485	Sterimol/L: 17.9761

Surface and Volume Properties
Accessible surface: 537.708	Positive charged surface: 289.503	Negative charged surface: 242.362	Volume: 272.25
Hydrophobic surface: 372.037	Hydrophilic surface: 165.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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.