MMsINC Database Search


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MMsINC code: MMs00590939

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C15H13NO4/c1-10(17)20-14-7-2-4-11(8-14)15(19)16-12-5-3-6-13(18)9-12/h2-9,18H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7963 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.34644	SlogP: 2.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0355652	Sterimol/B1: 2.61095	Sterimol/B2: 2.6989	Sterimol/B3: 3.51307
Sterimol/B4: 6.67845	Sterimol/L: 16.2658

Surface and Volume Properties
Accessible surface: 509.019	Positive charged surface: 287.184	Negative charged surface: 221.835	Volume: 252.125
Hydrophobic surface: 377.723	Hydrophilic surface: 131.296

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.