MMsINC Database Search


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MMsINC code: MMs00807222

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccccc1CNC(=O)c1cc(OC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6107 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.38672	SlogP: 3.4617	Reactive groups: 0

Topological Properties
Globularity: 0.0506106	Sterimol/B1: 3.30129	Sterimol/B2: 3.80183	Sterimol/B3: 4.2341
Sterimol/B4: 5.36747	Sterimol/L: 17.4418

Surface and Volume Properties
Accessible surface: 545.415	Positive charged surface: 277.237	Negative charged surface: 268.178	Volume: 278.25
Hydrophobic surface: 457.696	Hydrophilic surface: 87.719

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.