MMsINC Database Search


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MMsINC code: MMs02617826

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1ccccc1NC(=O)CC

InChI:

InChI=1/C18H16ClNO4/c1-2-17(22)20-15-6-4-3-5-14(15)18(23)24-11-16(21)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4912 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.01137	SlogP: 3.7282	Reactive groups: 0

Topological Properties
Globularity: 0.010074	Sterimol/B1: 2.5441	Sterimol/B2: 2.55789	Sterimol/B3: 3.14536
Sterimol/B4: 9.05496	Sterimol/L: 18.551

Surface and Volume Properties
Accessible surface: 605.273	Positive charged surface: 322.025	Negative charged surface: 283.248	Volume: 311.75
Hydrophobic surface: 487.091	Hydrophilic surface: 118.182

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

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Ions/Tautomers related molecules: no related molecules available.