MMsINC Database Search


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MMsINC code: MMs01420710

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C17H16ClNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4422 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.71927	SlogP: 3.37279	Reactive groups: 1

Topological Properties
Globularity: 0.0313914	Sterimol/B1: 1.969	Sterimol/B2: 3.45071	Sterimol/B3: 3.77727
Sterimol/B4: 6.80223	Sterimol/L: 19.4991

Surface and Volume Properties
Accessible surface: 581.407	Positive charged surface: 315.581	Negative charged surface: 265.827	Volume: 296
Hydrophobic surface: 509.772	Hydrophilic surface: 71.635

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.