MMsINC Database Search


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MMsINC code: MMs02739400

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄

SMILES:

Clc1cc(NC(=O)COc2ccccc2)ccc1NC(=O)c1occc1

InChI:

InChI=1/C19H15ClN2O4/c20-15-11-13(21-18(23)12-26-14-5-2-1-3-6-14)8-9-16(15)22-19(24)17-7-4-10-25-17/h1-11H,12H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.206 kcal/mol

Physical Properties
Molecular Weight: 370.792 g/mol	logS: -5.88754	SlogP: 4.2028	Reactive groups: 0

Topological Properties
Globularity: 0.00540748	Sterimol/B1: 2.49139	Sterimol/B2: 2.87768	Sterimol/B3: 4.13561
Sterimol/B4: 4.58322	Sterimol/L: 22.3033

Surface and Volume Properties
Accessible surface: 632.942	Positive charged surface: 316.139	Negative charged surface: 316.802	Volume: 328
Hydrophobic surface: 535.073	Hydrophilic surface: 97.869

Pharmacophoric Properties
Hydrogen bond donors: 2	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.