MMsINC Database Search


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MMsINC code: MMs00064381

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C(\C#N)/C(OCC)=O

InChI:

InChI=1/C16H12ClNO3/c1-2-20-16(19)11(10-18)9-12-7-8-15(21-12)13-5-3-4-6-14(13)17/h3-9H,2H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3682 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -5.86764	SlogP: 4.07008	Reactive groups: 0

Topological Properties
Globularity: 0.0297545	Sterimol/B1: 2.82801	Sterimol/B2: 3.32266	Sterimol/B3: 3.56469
Sterimol/B4: 6.95073	Sterimol/L: 16.5867

Surface and Volume Properties
Accessible surface: 544.986	Positive charged surface: 291.208	Negative charged surface: 253.778	Volume: 275.375
Hydrophobic surface: 427.386	Hydrophilic surface: 117.6

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.