MMsINC Database Search


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MMsINC code: MMs03169792

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)C(O)=O)c(cc1)C

InChI:

InChI=1/C15H13ClN2O3/c1-9-2-5-11(16)8-13(9)18-15(21)17-12-6-3-10(4-7-12)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6596 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -4.11621	SlogP: 3.99062	Reactive groups: 0

Topological Properties
Globularity: 0.0147742	Sterimol/B1: 2.23711	Sterimol/B2: 2.29491	Sterimol/B3: 2.83971
Sterimol/B4: 7.98828	Sterimol/L: 16.0044

Surface and Volume Properties
Accessible surface: 525.909	Positive charged surface: 266.637	Negative charged surface: 259.273	Volume: 267.75
Hydrophobic surface: 380.018	Hydrophilic surface: 145.891

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03169793
PUBCHEM-ZINC04776629