MMsINC Database Search


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MMsINC code: MMs01246936

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₅

SMILES:

Clc1cc(NC(=O)COC(=O)CN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C18H13ClN2O5/c19-11-4-3-5-12(8-11)20-15(22)10-26-16(23)9-21-17(24)13-6-1-2-7-14(13)18(21)25/h1-8H,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7677 kcal/mol

Physical Properties
Molecular Weight: 372.764 g/mol	logS: -5.07362	SlogP: 2.1179	Reactive groups: 1

Topological Properties
Globularity: 0.0312616	Sterimol/B1: 2.50751	Sterimol/B2: 4.00891	Sterimol/B3: 4.21245
Sterimol/B4: 4.90107	Sterimol/L: 20.4629

Surface and Volume Properties
Accessible surface: 621.318	Positive charged surface: 307.854	Negative charged surface: 313.464	Volume: 317.5
Hydrophobic surface: 456.856	Hydrophilic surface: 164.462

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.