MMsINC Database Search


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MMsINC code: MMs01521953

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(OCC(=O)Nc2cc(ccc2)C(=O)C)ccc1

InChI:

InChI=1/C16H14ClNO3/c1-11(19)12-4-2-6-14(8-12)18-16(20)10-21-15-7-3-5-13(17)9-15/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)=83.4248 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.47825	SlogP: 3.5601	Reactive groups: 0

Topological Properties
Globularity: 0.015568	Sterimol/B1: 2.51982	Sterimol/B2: 2.89491	Sterimol/B3: 2.94509
Sterimol/B4: 6.56877	Sterimol/L: 16.9942

Surface and Volume Properties
Accessible surface: 552.69	Positive charged surface: 277.109	Negative charged surface: 275.581	Volume: 277
Hydrophobic surface: 458.353	Hydrophilic surface: 94.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.