MMsINC Database Search


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MMsINC code: MMs01246010

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(NC(=O)COC(=O)c2ccccc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7141 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.97125	SlogP: 3.44392	Reactive groups: 0

Topological Properties
Globularity: 0.0164129	Sterimol/B1: 2.0359	Sterimol/B2: 2.43299	Sterimol/B3: 3.00975
Sterimol/B4: 6.70274	Sterimol/L: 18.0104

Surface and Volume Properties
Accessible surface: 543.101	Positive charged surface: 282.981	Negative charged surface: 260.119	Volume: 276.75
Hydrophobic surface: 470.617	Hydrophilic surface: 72.484

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.