MMsINC Database Search


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MMsINC code: MMs01359515

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C18H19NO4/c1-13-6-5-9-15(17(13)21)18(22)23-12-16(20)19-11-10-14-7-3-2-4-8-14/h2-9,21H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0857 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.56707	SlogP: 2.21629	Reactive groups: 0

Topological Properties
Globularity: 0.0246842	Sterimol/B1: 3.4526	Sterimol/B2: 3.56106	Sterimol/B3: 3.73522
Sterimol/B4: 5.10761	Sterimol/L: 20.4498

Surface and Volume Properties
Accessible surface: 605.864	Positive charged surface: 379.885	Negative charged surface: 225.978	Volume: 304
Hydrophobic surface: 484.435	Hydrophilic surface: 121.429

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.