MMsINC Database Search


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MMsINC code: MMs00256684

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)C(OCCOCC)=O

InChI:

InChI=1/C18H18ClNO4/c1-2-23-10-11-24-18(22)13-6-5-7-14(12-13)20-17(21)15-8-3-4-9-16(15)19/h3-9,12H,2,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4846 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.94074	SlogP: 3.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0351488	Sterimol/B1: 2.18897	Sterimol/B2: 5.01169	Sterimol/B3: 5.07421
Sterimol/B4: 5.21052	Sterimol/L: 19.9159

Surface and Volume Properties
Accessible surface: 631.364	Positive charged surface: 375.326	Negative charged surface: 256.038	Volume: 322
Hydrophobic surface: 537.617	Hydrophilic surface: 93.747

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.