MMsINC Database Search


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MMsINC code: MMs02807217

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C(\C#N)/C(OC1CCCCC1)=O

InChI:

InChI=1/C20H18ClNO3/c21-18-9-5-4-8-17(18)19-11-10-16(24-19)12-14(13-22)20(23)25-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7H2/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5626 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -7.01157	SlogP: 5.38288	Reactive groups: 0

Topological Properties
Globularity: 0.0933158	Sterimol/B1: 3.27499	Sterimol/B2: 3.51324	Sterimol/B3: 4.46443
Sterimol/B4: 9.17534	Sterimol/L: 14.5641

Surface and Volume Properties
Accessible surface: 589.94	Positive charged surface: 352.313	Negative charged surface: 237.627	Volume: 334.75
Hydrophobic surface: 499.157	Hydrophilic surface: 90.783

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.