MMsINC Database Search


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MMsINC code: MMs01564574

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

Oc1c(cccc1C)C(OCc1cc(ccc1)C#N)=O

InChI:

InChI=1/C16H13NO3/c1-11-4-2-7-14(15(11)18)16(19)20-10-13-6-3-5-12(8-13)9-17/h2-8,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5994 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.68396	SlogP: 3.1957	Reactive groups: 0

Topological Properties
Globularity: 0.0758008	Sterimol/B1: 3.66193	Sterimol/B2: 4.11248	Sterimol/B3: 4.79871
Sterimol/B4: 4.96777	Sterimol/L: 15.7847

Surface and Volume Properties
Accessible surface: 519.116	Positive charged surface: 296.638	Negative charged surface: 222.478	Volume: 258.375
Hydrophobic surface: 369.517	Hydrophilic surface: 149.599

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.