MMsINC Database Search


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MMsINC code: MMs00572145

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)C(=O)C(O)=O

InChI:

InChI=1/C17H12ClNO3/c18-14-7-3-1-5-11(14)9-19-10-13(16(20)17(21)22)12-6-2-4-8-15(12)19/h1-8,10H,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9229 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -4.37173	SlogP: 3.8767	Reactive groups: 0

Topological Properties
Globularity: 0.120307	Sterimol/B1: 2.76209	Sterimol/B2: 4.47493	Sterimol/B3: 5.34352
Sterimol/B4: 5.86143	Sterimol/L: 12.9694

Surface and Volume Properties
Accessible surface: 505.162	Positive charged surface: 240.301	Negative charged surface: 260.031	Volume: 279.125
Hydrophobic surface: 358.54	Hydrophilic surface: 146.622

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

MMs00572146
CHEMBLOCK-ZINC04710148