MMsINC Database Search


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MMsINC code: MMs00110415

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O(C(=O)/C(=C\c1ccc(cc1)-c1ccccc1)/C#N)C

InChI:

InChI=1/C17H13NO2/c1-20-17(19)16(12-18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-11H,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7636 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -5.08577	SlogP: 3.43358	Reactive groups: 0

Topological Properties
Globularity: 0.0120948	Sterimol/B1: 2.65105	Sterimol/B2: 3.23156	Sterimol/B3: 3.53289
Sterimol/B4: 4.75023	Sterimol/L: 17.5756

Surface and Volume Properties
Accessible surface: 509.294	Positive charged surface: 276.243	Negative charged surface: 221.373	Volume: 261.875
Hydrophobic surface: 409.192	Hydrophilic surface: 100.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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.