MMsINC Database Search


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MMsINC code: MMs00170336

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

o1cccc1C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C15H15NO5/c1-19-12-6-4-11(5-7-12)9-16-14(17)10-21-15(18)13-3-2-8-20-13/h2-8H,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5999 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -3.50903	SlogP: 2.0278	Reactive groups: 0

Topological Properties
Globularity: 0.033548	Sterimol/B1: 2.41618	Sterimol/B2: 3.20341	Sterimol/B3: 4.11512
Sterimol/B4: 4.99163	Sterimol/L: 20.1271

Surface and Volume Properties
Accessible surface: 568.553	Positive charged surface: 346.743	Negative charged surface: 221.81	Volume: 268.625
Hydrophobic surface: 442.571	Hydrophilic surface: 125.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.