MMsINC Database Search


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MMsINC code: MMs02570273

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1ccc(NC(=O)COC(=O)CCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C20H17ClN2O5/c21-13-7-9-14(10-8-13)22-17(24)12-28-18(25)6-3-11-23-19(26)15-4-1-2-5-16(15)20(23)27/h1-2,4-5,7-10H,3,6,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5687 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.15731	SlogP: 2.8981	Reactive groups: 1

Topological Properties
Globularity: 0.0256793	Sterimol/B1: 2.79815	Sterimol/B2: 3.44173	Sterimol/B3: 4.32578
Sterimol/B4: 5.11826	Sterimol/L: 23.6054

Surface and Volume Properties
Accessible surface: 681.313	Positive charged surface: 356.759	Negative charged surface: 324.554	Volume: 352.625
Hydrophobic surface: 520.076	Hydrophilic surface: 161.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.