MMsINC Database Search


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MMsINC code: MMs01445189

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NC(=O)c1ccccc1OC)=O

InChI:

InChI=1/C18H16ClNO5/c1-24-15-5-3-2-4-14(15)18(23)20-16(21)11-25-17(22)10-12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8135 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.94053	SlogP: 2.39087	Reactive groups: 1

Topological Properties
Globularity: 0.0238284	Sterimol/B1: 2.57141	Sterimol/B2: 3.61858	Sterimol/B3: 3.61894
Sterimol/B4: 7.26484	Sterimol/L: 20.4792

Surface and Volume Properties
Accessible surface: 629.175	Positive charged surface: 359.884	Negative charged surface: 269.292	Volume: 321.875
Hydrophobic surface: 521.006	Hydrophilic surface: 108.169

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.