MMsINC Database Search


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MMsINC code: MMs01355868

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H20ClNO4/c21-18-12-17(22(24)25)10-11-20(18)26-13-19(23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3708 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -8.00701	SlogP: 5.5576	Reactive groups: 0

Topological Properties
Globularity: 0.0279836	Sterimol/B1: 2.88209	Sterimol/B2: 3.62324	Sterimol/B3: 3.62558
Sterimol/B4: 7.19672	Sterimol/L: 19.9221

Surface and Volume Properties
Accessible surface: 624.427	Positive charged surface: 324.749	Negative charged surface: 299.678	Volume: 340.625
Hydrophobic surface: 505.834	Hydrophilic surface: 118.593

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

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Ions/Tautomers related molecules: no related molecules available.