MMsINC Database Search


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MMsINC code: MMs01328562

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccccc2)C)ccc1

InChI:

InChI=1/C16H14ClNO3/c1-11(21-16(20)12-6-3-2-4-7-12)15(19)18-14-9-5-8-13(17)10-14/h2-11H,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6131 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.82454	SlogP: 3.524	Reactive groups: 0

Topological Properties
Globularity: 0.0532543	Sterimol/B1: 2.12098	Sterimol/B2: 2.35774	Sterimol/B3: 5.63288
Sterimol/B4: 6.50409	Sterimol/L: 17.3595

Surface and Volume Properties
Accessible surface: 555.77	Positive charged surface: 269.62	Negative charged surface: 286.15	Volume: 278.625
Hydrophobic surface: 467.396	Hydrophilic surface: 88.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.