MMsINC Database Search


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MMsINC code: MMs01328093

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

o1cccc1C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C15H15NO4/c1-11(12-6-3-2-4-7-12)16-14(17)10-20-15(18)13-8-5-9-19-13/h2-9,11H,10H2,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.887 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -3.78586	SlogP: 2.4093	Reactive groups: 0

Topological Properties
Globularity: 0.045196	Sterimol/B1: 2.2245	Sterimol/B2: 2.25981	Sterimol/B3: 5.12988
Sterimol/B4: 5.69255	Sterimol/L: 17.9662

Surface and Volume Properties
Accessible surface: 536.297	Positive charged surface: 293.213	Negative charged surface: 243.084	Volume: 261.5
Hydrophobic surface: 419.891	Hydrophilic surface: 116.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.