MMsINC Database Search


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MMsINC code: MMs00802931

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

OC(=O)c1ccc(cc1)\C=C(/C#N)\c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3224 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.46244	SlogP: 3.7574	Reactive groups: 0

Topological Properties
Globularity: 0.135048	Sterimol/B1: 2.5355	Sterimol/B2: 2.63458	Sterimol/B3: 5.26547
Sterimol/B4: 8.00694	Sterimol/L: 13.3944

Surface and Volume Properties
Accessible surface: 493.362	Positive charged surface: 273.243	Negative charged surface: 220.119	Volume: 260.375
Hydrophobic surface: 323.003	Hydrophilic surface: 170.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00802932
CHEMBRIDGE-ZINC04850625