MMsINC Database Search


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MMsINC code: MMs00700635

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(=O)NCc2occc2)c(cc1)C

InChI:

InChI=1/C14H13ClN2O3/c1-9-4-5-10(15)7-12(9)17-14(19)13(18)16-8-11-3-2-6-20-11/h2-7H,8H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8407 kcal/mol

Physical Properties
Molecular Weight: 292.722 g/mol	logS: -4.17377	SlogP: 2.76272	Reactive groups: 0

Topological Properties
Globularity: 0.0300476	Sterimol/B1: 1.969	Sterimol/B2: 3.10275	Sterimol/B3: 3.31938
Sterimol/B4: 8.02982	Sterimol/L: 15.9288

Surface and Volume Properties
Accessible surface: 529.013	Positive charged surface: 257.181	Negative charged surface: 271.832	Volume: 259.875
Hydrophobic surface: 422.933	Hydrophilic surface: 106.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.