MMsINC Database Search


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MMsINC code: MMs01457515

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccccc1COC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C16H14ClNO3/c1-11(19)18-14-7-4-6-12(9-14)16(20)21-10-13-5-2-3-8-15(13)17/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)=65.5324 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.47825	SlogP: 3.9218	Reactive groups: 0

Topological Properties
Globularity: 0.00784751	Sterimol/B1: 2.56237	Sterimol/B2: 2.6811	Sterimol/B3: 3.83783
Sterimol/B4: 6.45209	Sterimol/L: 17.3304

Surface and Volume Properties
Accessible surface: 538.821	Positive charged surface: 268.594	Negative charged surface: 270.227	Volume: 278.375
Hydrophobic surface: 447.578	Hydrophilic surface: 91.243

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.