MMsINC Database Search


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MMsINC code: MMs00844480

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O=C1c2cc(C(OCC)=O)c(nc2-c2c1cccc2)C

InChI:

InChI=1/C16H13NO3/c1-3-20-16(19)12-8-13-14(17-9(12)2)10-6-4-5-7-11(10)15(13)18/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3919 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.97156	SlogP: 2.77812	Reactive groups: 0

Topological Properties
Globularity: 0.00999635	Sterimol/B1: 2.42289	Sterimol/B2: 2.59213	Sterimol/B3: 3.05423
Sterimol/B4: 6.98335	Sterimol/L: 16.1149

Surface and Volume Properties
Accessible surface: 502.507	Positive charged surface: 309.141	Negative charged surface: 187.876	Volume: 254.25
Hydrophobic surface: 393.261	Hydrophilic surface: 109.246

Pharmacophoric Properties
Hydrogen bond donors: 0	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.