MMsINC Database Search


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MMsINC code: MMs01825130

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C\1=NOC(=O)/C/1=C/c1ccc(OCCCCC)cc1

InChI:

InChI=1/C21H20ClNO3/c1-2-3-4-13-25-18-11-5-15(6-12-18)14-19-20(23-26-21(19)24)16-7-9-17(22)10-8-16/h5-12,14H,2-4,13H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.806 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -7.4011	SlogP: 5.2535	Reactive groups: 0

Topological Properties
Globularity: 0.0457878	Sterimol/B1: 2.96404	Sterimol/B2: 4.02499	Sterimol/B3: 4.36541
Sterimol/B4: 6.19899	Sterimol/L: 18.3908

Surface and Volume Properties
Accessible surface: 598.479	Positive charged surface: 329.81	Negative charged surface: 268.669	Volume: 346.25
Hydrophobic surface: 482.051	Hydrophilic surface: 116.428

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.