MMsINC Database Search


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MMsINC code: MMs02703190

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O(CC)c1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C

InChI:

InChI=1/C18H17NO/c1-3-20-18-10-6-15(7-11-18)12-17(13-19)16-8-4-14(2)5-9-16/h4-12H,3H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4018 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.87063	SlogP: 4.4579	Reactive groups: 0

Topological Properties
Globularity: 0.0207312	Sterimol/B1: 2.62787	Sterimol/B2: 3.2073	Sterimol/B3: 3.86036
Sterimol/B4: 4.9367	Sterimol/L: 18.103

Surface and Volume Properties
Accessible surface: 546.487	Positive charged surface: 325.124	Negative charged surface: 221.363	Volume: 278.625
Hydrophobic surface: 461.787	Hydrophilic surface: 84.7

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.