MMsINC Database Search


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MMsINC code: MMs01552646

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₅

SMILES:

Clc1cc(C(OCC(=O)NCC(=O)Nc2c(cc(cc2C)C)C)=O)c(O)cc1

InChI:

InChI=1/C20H21ClN2O5/c1-11-6-12(2)19(13(3)7-11)23-17(25)9-22-18(26)10-28-20(27)15-8-14(21)4-5-16(15)24/h4-8,24H,9-10H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.278 kcal/mol

Physical Properties
Molecular Weight: 404.85 g/mol	logS: -5.10281	SlogP: 2.88256	Reactive groups: 0

Topological Properties
Globularity: 0.027965	Sterimol/B1: 2.77369	Sterimol/B2: 2.94729	Sterimol/B3: 4.52364
Sterimol/B4: 6.13173	Sterimol/L: 21.9771

Surface and Volume Properties
Accessible surface: 699.12	Positive charged surface: 401.328	Negative charged surface: 297.791	Volume: 367
Hydrophobic surface: 537.487	Hydrophilic surface: 161.633

Pharmacophoric Properties
Hydrogen bond donors: 3	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.