MMsINC Database Search


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MMsINC code: MMs03033476

Type: Neutral
Formula: C₁₆H₁₈ClNO₂

SMILES:

Clc1cc2c(NC(=O)C(CC)=C2OC2CCCC2)cc1

InChI:

InChI=1/C16H18ClNO2/c1-2-12-15(20-11-5-3-4-6-11)13-9-10(17)7-8-14(13)18-16(12)19/h7-9,11H,2-6H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8648 kcal/mol

Physical Properties
Molecular Weight: 291.778 g/mol	logS: -4.52398	SlogP: 4.3724	Reactive groups: 0

Topological Properties
Globularity: 0.0968352	Sterimol/B1: 2.25592	Sterimol/B2: 3.0427	Sterimol/B3: 3.75534
Sterimol/B4: 9.89655	Sterimol/L: 12.342

Surface and Volume Properties
Accessible surface: 490.63	Positive charged surface: 287.558	Negative charged surface: 203.072	Volume: 274.875
Hydrophobic surface: 406.11	Hydrophilic surface: 84.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.