MMsINC Database Search


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MMsINC code: MMs01288840

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)C2Oc3c(OC2)cccc3)ccc1C

InChI:

InChI=1/C16H14ClNO3/c1-10-6-7-11(8-12(10)17)18-16(19)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15H,9H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3591 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.52567	SlogP: 3.42692	Reactive groups: 0

Topological Properties
Globularity: 0.0368256	Sterimol/B1: 2.94237	Sterimol/B2: 3.02579	Sterimol/B3: 3.73331
Sterimol/B4: 4.49504	Sterimol/L: 17.2931

Surface and Volume Properties
Accessible surface: 531.472	Positive charged surface: 291.336	Negative charged surface: 240.136	Volume: 274.375
Hydrophobic surface: 473.512	Hydrophilic surface: 57.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.