MMsINC Database Search


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MMsINC code: MMs01277713

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C16H15NO4/c18-14-8-4-7-13(9-14)16(20)21-11-15(19)17-10-12-5-2-1-3-6-12/h1-9,18H,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5647 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.34513	SlogP: 2.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0317298	Sterimol/B1: 3.1096	Sterimol/B2: 3.60933	Sterimol/B3: 3.66618
Sterimol/B4: 4.84393	Sterimol/L: 18.7058

Surface and Volume Properties
Accessible surface: 555.351	Positive charged surface: 326.195	Negative charged surface: 229.157	Volume: 272.25
Hydrophobic surface: 410.58	Hydrophilic surface: 144.771

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.