MMsINC Database Search


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MMsINC code: MMs00636804

Type: Neutral
Formula: C₁₉H₁₄ClNO₅

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H14ClNO5/c1-11-7-17(22)25-15-9-16(14(20)8-13(11)15)26-18(23)10-21-19(24)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.525 kcal/mol

Physical Properties
Molecular Weight: 371.776 g/mol	logS: -6.12232	SlogP: 2.9977	Reactive groups: 0

Topological Properties
Globularity: 0.0592427	Sterimol/B1: 3.2588	Sterimol/B2: 3.58138	Sterimol/B3: 5.51583
Sterimol/B4: 6.2836	Sterimol/L: 18.7308

Surface and Volume Properties
Accessible surface: 611.862	Positive charged surface: 297.306	Negative charged surface: 314.556	Volume: 322.625
Hydrophobic surface: 463.761	Hydrophilic surface: 148.101

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.