MMsINC Database Search


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MMsINC code: MMs02664341

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

Oc1ccc(NC(=O)\C=C\c2ccccc2)cc1C(OCC)=O

InChI:

InChI=1/C18H17NO4/c1-2-23-18(22)15-12-14(9-10-16(15)20)19-17(21)11-8-13-6-4-3-5-7-13/h3-12,20H,2H2,1H3,(H,19,21)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6352 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.20768	SlogP: 3.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0195265	Sterimol/B1: 2.37256	Sterimol/B2: 2.43102	Sterimol/B3: 3.22139
Sterimol/B4: 9.68243	Sterimol/L: 16.8319

Surface and Volume Properties
Accessible surface: 589.551	Positive charged surface: 354.826	Negative charged surface: 234.725	Volume: 300.25
Hydrophobic surface: 446.834	Hydrophilic surface: 142.717

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.