MMsINC Database Search


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MMsINC code: MMs00624830

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H13NO5/c1-22-11-6-8-12(9-7-11)23-15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3606 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -4.12561	SlogP: 1.8968	Reactive groups: 0

Topological Properties
Globularity: 0.089054	Sterimol/B1: 2.15716	Sterimol/B2: 3.59716	Sterimol/B3: 4.45381
Sterimol/B4: 5.72859	Sterimol/L: 17.1176

Surface and Volume Properties
Accessible surface: 552.367	Positive charged surface: 324.937	Negative charged surface: 227.43	Volume: 279.125
Hydrophobic surface: 427.072	Hydrophilic surface: 125.295

Pharmacophoric Properties
Hydrogen bond donors: 0	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.