MMsINC Database Search


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MMsINC code: MMs00070736

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

Clc1ccc(OCC(=O)n2cc(c3c2cccc3)C(OC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3674 kcal/mol

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

Topological Properties
Globularity: 0.00527578	Sterimol/B1: 2.33209	Sterimol/B2: 2.37449	Sterimol/B3: 2.37655
Sterimol/B4: 10.281	Sterimol/L: 17.1081

Surface and Volume Properties
Accessible surface: 589.72	Positive charged surface: 305.035	Negative charged surface: 278.99	Volume: 307
Hydrophobic surface: 499.339	Hydrophilic surface: 90.381

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.