MMsINC Database Search


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MMsINC code: MMs01719051

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0958 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.93582	SlogP: 3.19028	Reactive groups: 0

Topological Properties
Globularity: 0.00530177	Sterimol/B1: 2.37547	Sterimol/B2: 2.37578	Sterimol/B3: 4.71425
Sterimol/B4: 5.1465	Sterimol/L: 17.0711

Surface and Volume Properties
Accessible surface: 514.918	Positive charged surface: 302.164	Negative charged surface: 212.754	Volume: 260.25
Hydrophobic surface: 403.203	Hydrophilic surface: 111.715

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.