MMsINC Database Search


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MMsINC code: MMs00486651

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2c(cccc2)C(=O)C=C1c1cccc(NC(=O)C)c1O

InChI:

InChI=1/C17H13NO4/c1-10(19)18-13-7-4-6-12(17(13)21)16-9-14(20)11-5-2-3-8-15(11)22-16/h2-9,21H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8775 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.39599	SlogP: 2.9668	Reactive groups: 1

Topological Properties
Globularity: 0.0419187	Sterimol/B1: 2.63914	Sterimol/B2: 2.86122	Sterimol/B3: 3.53141
Sterimol/B4: 6.51254	Sterimol/L: 16.2748

Surface and Volume Properties
Accessible surface: 522.123	Positive charged surface: 290.756	Negative charged surface: 231.367	Volume: 268.5
Hydrophobic surface: 392.344	Hydrophilic surface: 129.779

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.