MMsINC Database Search


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MMsINC code: MMs00696262

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(OCCCC(=O)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C17H18ClNO3/c1-21-16-5-2-4-14(12-16)19-17(20)6-3-11-22-15-9-7-13(18)8-10-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1552 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.30005	SlogP: 4.1463	Reactive groups: 0

Topological Properties
Globularity: 0.012698	Sterimol/B1: 2.14734	Sterimol/B2: 3.16742	Sterimol/B3: 3.3679
Sterimol/B4: 4.66182	Sterimol/L: 21.775

Surface and Volume Properties
Accessible surface: 598.141	Positive charged surface: 363.367	Negative charged surface: 234.775	Volume: 304
Hydrophobic surface: 538.92	Hydrophilic surface: 59.221

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.