MMsINC Database Search


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MMsINC code: MMs02791656

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

OCc1cc(ccc1)-c1cc(ccc1)C#N

InChI:

InChI=1/C14H11NO/c15-9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-16/h1-8,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8647 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.93321	SlogP: 2.98398	Reactive groups: 0

Topological Properties
Globularity: 0.0149712	Sterimol/B1: 2.22486	Sterimol/B2: 2.5507	Sterimol/B3: 2.90185
Sterimol/B4: 6.82656	Sterimol/L: 13.7346

Surface and Volume Properties
Accessible surface: 436.395	Positive charged surface: 224.423	Negative charged surface: 200.901	Volume: 213.5
Hydrophobic surface: 294.169	Hydrophilic surface: 142.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.