MMsINC Database Search


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MMsINC code: MMs00588541

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H15NO5/c1-21-17(20)12-4-2-3-5-13(12)18-16(19)11-6-7-14-15(10-11)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2584 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.9862	SlogP: 2.4967	Reactive groups: 0

Topological Properties
Globularity: 0.0293249	Sterimol/B1: 1.969	Sterimol/B2: 2.71216	Sterimol/B3: 3.50994
Sterimol/B4: 8.93983	Sterimol/L: 15.8612

Surface and Volume Properties
Accessible surface: 546.536	Positive charged surface: 376.099	Negative charged surface: 170.437	Volume: 286.5
Hydrophobic surface: 466.841	Hydrophilic surface: 79.695

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.