MMsINC Database Search


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MMsINC code: MMs00072510

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

Clc1ccccc1OCC(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C18H14ClNO4/c1-23-18(22)13-10-20(15-8-4-2-6-12(13)15)17(21)11-24-16-9-5-3-7-14(16)19/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9338 kcal/mol

Physical Properties
Molecular Weight: 343.766 g/mol	logS: -4.91684	SlogP: 3.8005	Reactive groups: 0

Topological Properties
Globularity: 0.00535355	Sterimol/B1: 2.34413	Sterimol/B2: 2.37505	Sterimol/B3: 2.37792
Sterimol/B4: 10.2894	Sterimol/L: 15.9125

Surface and Volume Properties
Accessible surface: 586.034	Positive charged surface: 304.529	Negative charged surface: 275.616	Volume: 309
Hydrophobic surface: 501.875	Hydrophilic surface: 84.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.