MMsINC Database Search


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MMsINC code: MMs02278430

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

Oc1ccc(O)cc1CNc1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6406 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.60707	SlogP: 2.7629	Reactive groups: 0

Topological Properties
Globularity: 0.122898	Sterimol/B1: 2.08562	Sterimol/B2: 3.98956	Sterimol/B3: 4.07245
Sterimol/B4: 8.99382	Sterimol/L: 13.678

Surface and Volume Properties
Accessible surface: 515.761	Positive charged surface: 341.596	Negative charged surface: 174.164	Volume: 256.125
Hydrophobic surface: 383.261	Hydrophilic surface: 132.5

Pharmacophoric Properties
Hydrogen bond donors: 3	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.